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

C28H32Cl2N6O5 — CID 58278369

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

5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide (PubChem CID 58278369) has the molecular formula C28H32Cl2N6O5 and a molecular weight of 603.51 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 58278369
• Molecular Formula: C28H32Cl2N6O5
• Molecular Weight: 603.51 g/mol
• Exact Mass: 602.18
• IUPAC Name: 5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide
• SMILES: COc1c(Cl)cc(CN2C(=O)/C(=C\c3cc(C(=O)NCCCC(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c(OC)c1OC
• InChI: InChI=1S/C28H32Cl2N6O5/c1-14(2)7-6-8-32-26(37)15-9-17(33-12-15)11-18-20-24(30)34-28(31)35-25(20)36(27(18)38)13-16-10-19(29)22(40-4)23(41-5)21(16)39-3/h9-12,14,33H,6-8,13H2,1-5H3,(H,32,37)(H2,31,34,35)/b18-11-
• InChIKey: CCUBNTOJSAMMRL-WQRHYEAKSA-N
• XLogP: 4.97
• TPSA: 144.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide (CID 58278369) is 5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide is COc1c(Cl)cc(CN2C(=O)/C(=C\c3cc(C(=O)NCCCC(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c(OC)c1OC.

What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide?

The InChIKey is CCUBNTOJSAMMRL-WQRHYEAKSA-N. The full InChI is InChI=1S/C28H32Cl2N6O5/c1-14(2)7-6-8-32-26(37)15-9-17(33-12-15)11-18-20-24(30)34-28(31)35-25(20)36(27(18)38)13-16-10-19(29)22(40-4)23(41-5)21(16)39-3/h9-12,14,33H,6-8,13H2,1-5H3,(H,32,37)(H2,31,34,35)/b18-11-.

What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide?

5-[(Z)-[2-amino-4-chloro-7-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide has a molecular weight of 603.51 g/mol, XLogP of 4.97, 11 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-[(5-chloro-2,3,4-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).