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

C24H30ClN9O2 — CID 58278328

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3cc(C)n(C)n3)c3nc(N)nc(Cl)c32)c1
InChIInChI=1S/C24H30ClN9O2/c1-5-33(6-2)8-7-27-22(35)15-10-16(28-12-15)11-18-19-20(25)29-24(26)30-21(19)34(23(18)36)13-17-9-14(3)32(4)31-17/h9-12,28H,5-8,13H2,1-4H3,(H,27,35)(H2,26,29,30)/b18-11-
InChIKeyGAXKGMJSWBJIJJ-WQRHYEAKSA-N
MW512.02 g/mol
LogP2.24
Rot. Bonds9

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

5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 58278328) has the molecular formula C24H30ClN9O2 and a molecular weight of 512.02 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID58278328
Molecular FormulaC24H30ClN9O2
Molecular Weight512.02 g/mol
Exact Mass511.22
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3cc(C)n(C)n3)c3nc(N)nc(Cl)c32)c1
InChIInChI=1S/C24H30ClN9O2/c1-5-33(6-2)8-7-27-22(35)15-10-16(28-12-15)11-18-19-20(25)29-24(26)30-21(19)34(23(18)36)13-17-9-14(3)32(4)31-17/h9-12,28H,5-8,13H2,1-4H3,(H,27,35)(H2,26,29,30)/b18-11-
InChIKeyGAXKGMJSWBJIJJ-WQRHYEAKSA-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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide (CID 58278328) is 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3cc(C)n(C)n3)c3nc(N)nc(Cl)c32)c1.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is GAXKGMJSWBJIJJ-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H30ClN9O2/c1-5-33(6-2)8-7-27-22(35)15-10-16(28-12-15)11-18-19-20(25)29-24(26)30-21(19)34(23(18)36)13-17-9-14(3)32(4)31-17/h9-12,28H,5-8,13H2,1-4H3,(H,27,35)(H2,26,29,30)/b18-11-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?
5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-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-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).