4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C29H32N8O2S — CID 123658007

IUPAC4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-c3cn([C@@H]4CCN(C(=O)C=CCN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1
InChIInChI=1S/C29H32N8O2S/c1-18-14-31-29(40-18)34-28(39)20-7-5-19(6-8-20)23-16-37(27-25(23)26(30)32-17-33-27)22-11-13-36(15-22)24(38)4-3-12-35(2)21-9-10-21/h3-8,14,16-17,21-22H,9-13,15H2,1-2H3,(H2,30,32,33)(H,31,34,39)/t22-/m1/s1
InChIKeyBQINFPZIGXPKDM-JOCHJYFZSA-N
MW556.70 g/mol
LogP4.12
Rot. Bonds8

About 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 123658007) has the molecular formula C29H32N8O2S and a molecular weight of 556.70 g/mol. Its IUPAC name is 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID123658007
Molecular FormulaC29H32N8O2S
Molecular Weight556.70 g/mol
Exact Mass556.24
IUPAC Name4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-c3cn([C@@H]4CCN(C(=O)C=CCN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1
InChIInChI=1S/C29H32N8O2S/c1-18-14-31-29(40-18)34-28(39)20-7-5-19(6-8-20)23-16-37(27-25(23)26(30)32-17-33-27)22-11-13-36(15-22)24(38)4-3-12-35(2)21-9-10-21/h3-8,14,16-17,21-22H,9-13,15H2,1-2H3,(H2,30,32,33)(H,31,34,39)/t22-/m1/s1
InChIKeyBQINFPZIGXPKDM-JOCHJYFZSA-N
XLogP4.12
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide with MolForge

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Related Compounds

N,N-dicyclopropyl-6-ethyl-1-methyl-4-(5-methylthiazol-2-ylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
CID 58180525
N,N-dicyclopropyl-6-ethyl-1-methyl-4-(thiazol-2-ylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
CID 58180628
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 90283136
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 77105443
US9758524, Example 116
CID 71607522
US9758524, Example 117
CID 71607546
(S,E)-4-(8-Amino-3-(1-(4-(dimethylamino)but-2-enoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(thiazol-2-yl)benzamide
CID 71607622
US9758524, Example 60
CID 71607779
US9758524, Example 101
CID 71607957
(S)-4-(8-Amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)benzamide
CID 86720309
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(5-methylthiazol-2-yl)benzamide
CID 86764303
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide
CID 129104817

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 123658007) is 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(-c3cn([C@@H]4CCN(C(=O)C=CCN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.
What is the InChIKey of 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is BQINFPZIGXPKDM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32N8O2S/c1-18-14-31-29(40-18)34-28(39)20-7-5-19(6-8-20)23-16-37(27-25(23)26(30)32-17-33-27)22-11-13-36(15-22)24(38)4-3-12-35(2)21-9-10-21/h3-8,14,16-17,21-22H,9-13,15H2,1-2H3,(H2,30,32,33)(H,31,34,39)/t22-/m1/s1.
What are the key properties of 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 556.70 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 123658007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).