5-[[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 76739290

About 5-[[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-[[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 76739290) has the molecular formula C24H30ClN9O2 and a molecular weight of 512.02 g/mol. Its IUPAC name is 5-[[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-3-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[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: 76739290
• Molecular Formula: C24H30ClN9O2
• Molecular Weight: 512.02 g/mol
• Exact Mass: 511.22
• IUPAC Name: 5-[[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
• SMILES: CCN(CC)CCNC(=O)c1c[nH]c(C=C2C(=O)N(Cc3cc(C)n(C)n3)c3nc(N)nc(Cl)c32)c1
• InChI: 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)
• InChIKey: GAXKGMJSWBJIJJ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 138.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.02
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[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-[[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 76739290) is 5-[[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-[[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-[[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=C2C(=O)N(Cc3cc(C)n(C)n3)c3nc(N)nc(Cl)c32)c1.

What is the InChIKey of 5-[[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-UHFFFAOYSA-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).

What are the key properties of 5-[[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-[[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-[[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 76739290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).