5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

C23H26ClN9O3 — CID 76739321

IUPAC5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCn1ccc(CN2C(=O)C(=Cc3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)n1
InChIInChI=1S/C23H26ClN9O3/c1-31-4-2-15(30-31)13-33-20-18(19(24)28-23(25)29-20)17(22(33)35)11-16-10-14(12-27-16)21(34)26-3-5-32-6-8-36-9-7-32/h2,4,10-12,27H,3,5-9,13H2,1H3,(H,26,34)(H2,25,28,29)
InChIKeyUBHLAIKQNCZGJS-UHFFFAOYSA-N
MW511.97 g/mol
LogP0.92
Rot. Bonds7

About 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 76739321) has the molecular formula C23H26ClN9O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID76739321
Molecular FormulaC23H26ClN9O3
Molecular Weight511.97 g/mol
Exact Mass511.18
IUPAC Name5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCn1ccc(CN2C(=O)C(=Cc3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)n1
InChIInChI=1S/C23H26ClN9O3/c1-31-4-2-15(30-31)13-33-20-18(19(24)28-23(25)29-20)17(22(33)35)11-16-10-14(12-27-16)21(34)26-3-5-32-6-8-36-9-7-32/h2,4,10-12,27H,3,5-9,13H2,1H3,(H,26,34)(H2,25,28,29)
InChIKeyUBHLAIKQNCZGJS-UHFFFAOYSA-N
XLogP0.92
TPSA147.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

(6~{r})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480563
(6~{s})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480564
4-(3-fluoro-azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377956
4-N,2-dimethyl-3-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)pyrazole-3,4-dicarboxamide
CID 57378176
N-[2-[2-fluoroethyl(methyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carboxamide
CID 57378392
4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
CID 71538147
2-Methyl-4-(morpholine-4-carbonyl)-2H-pyrazole-3-carboxylic acid (2-diethylamino-[1,2,4]triazolo [1,5-a]pyridin-6-yl)-amide
CID 71538688
5-(2-Methoxyethyl)-2-[2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480562
5-(2-Methoxyethyl)-1-Methyl-2-[2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydropyrrolo[3,2-C]pyridin-4-One
CID 126480565
5-N-[2-(2-fluoro-4-pyridinyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 165414898
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377848
N4,N4-diethyl-1-methyl-N5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide
CID 57377851

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 76739321) is 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is Cn1ccc(CN2C(=O)C(=Cc3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)n1.
What is the InChIKey of 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is UBHLAIKQNCZGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN9O3/c1-31-4-2-15(30-31)13-33-20-18(19(24)28-23(25)29-20)17(22(33)35)11-16-10-14(12-27-16)21(34)26-3-5-32-6-8-36-9-7-32/h2,4,10-12,27H,3,5-9,13H2,1H3,(H,26,34)(H2,25,28,29).
What are the key properties of 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 511.97 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 76739321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).