N-{3-[(2-amino[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl}-3-(1-cyano-1-methylethyl)benzamide

HCID 86646090

Notes Reactions

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Basic information

Standard SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncc2nc(N)sc2n1
InChIKey: NKCDORSVPDYQOF-UHFFFAOYSA-N
Molecular formula: C23H21N7OS
Average molar mass: 443.5 g/mol
Monoisotopic mass: 443.15282949

Names & identifiers

Preferred name: N-{3-[(2-amino[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl}-3-(1-cyano-1-methylethyl)benzamide
IUPAC: N-[3-[(2-amino-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide

Names & synonyms

SCHEMBL2852446NKCDORSVPDYQOF-UHFFFAOYSA-NN-{3-[(2-amino[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl}-3-(1-cyano-1-methylethyl)benzamide

Database identifiers

PubChem CID: 86646090

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 158 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 32
Formal charge: 0
Complexity: 724

Related reactions

17 records

New reaction record

HRID 105356As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 172888As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 294705As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 951454As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1570707As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1800727As productuspto-grants-2013_01

HRID 1800728As reactantuspto-grants-2013_01

HRID 1800729As reactantuspto-grants-2013_01

Compound notes

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