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

C24H30ClN9O2 — CID 76739309

IUPAC5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c[nH]c(C=C2C(=O)N(Cc3ccn(C)n3)c3nc(N)nc(Cl)c32)c1C
InChIInChI=1S/C24H30ClN9O2/c1-5-33(6-2)10-8-27-22(35)17-12-28-18(14(17)3)11-16-19-20(25)29-24(26)30-21(19)34(23(16)36)13-15-7-9-32(4)31-15/h7,9,11-12,28H,5-6,8,10,13H2,1-4H3,(H,27,35)(H2,26,29,30)
InChIKeyHIEHQKFHDSXPNZ-UHFFFAOYSA-N
MW512.02 g/mol
LogP2.24
Rot. Bonds9

About 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-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-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide (PubChem CID 76739309) has the molecular formula C24H30ClN9O2 and a molecular weight of 512.02 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-(diethylamino)ethyl]-4-methyl-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-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide
PubChem CID76739309
Molecular FormulaC24H30ClN9O2
Molecular Weight512.02 g/mol
Exact Mass511.22
IUPAC Name5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c[nH]c(C=C2C(=O)N(Cc3ccn(C)n3)c3nc(N)nc(Cl)c32)c1C
InChIInChI=1S/C24H30ClN9O2/c1-5-33(6-2)10-8-27-22(35)17-12-28-18(14(17)3)11-16-19-20(25)29-24(26)30-21(19)34(23(16)36)13-15-7-9-32(4)31-15/h7,9,11-12,28H,5-6,8,10,13H2,1-4H3,(H,27,35)(H2,26,29,30)
InChIKeyHIEHQKFHDSXPNZ-UHFFFAOYSA-N
XLogP2.24
TPSA138.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.02
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
CID 71538978
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26c
CID 5329231
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26n
CID 5329242
2-methyl-4-(pyrrolidine-1-carbonyl)-2H-pyrazole-3-carboxylic acid {2-[(2-fluoro-ethyl)-methyl-amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666029
5-methyl-2-[(1S)-1-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775931
2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064299
4-N,4-N,1-trimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 165415043
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377849
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57378287
1-methyl-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 67387865
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[(1-propylpyrazol-3-yl)methyl]pyrazole-4,5-dicarboxamide
CID 67388460
4-N-[(6-chloro-3-pyridinyl)methyl]-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 87381292

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-(diethylamino)ethyl]-4-methyl-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-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide (CID 76739309) is 5-[[2-amino-4-chloro-7-[(1-methylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-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-(diethylamino)ethyl]-4-methyl-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-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c[nH]c(C=C2C(=O)N(Cc3ccn(C)n3)c3nc(N)nc(Cl)c32)c1C.
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-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is HIEHQKFHDSXPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN9O2/c1-5-33(6-2)10-8-27-22(35)17-12-28-18(14(17)3)11-16-19-20(25)29-24(26)30-21(19)34(23(16)36)13-15-7-9-32(4)31-15/h7,9,11-12,28H,5-6,8,10,13H2,1-4H3,(H,27,35)(H2,26,29,30).
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-(diethylamino)ethyl]-4-methyl-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-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 512.02 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 76739309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).