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

C25H26Cl2N6O7 — CID 58278583

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

5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2,3-dihydroxypropyl)-1H-pyrrole-3-carboxamide (PubChem CID 58278583) has the molecular formula C25H26Cl2N6O7 and a molecular weight of 593.42 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2,3-dihydroxypropyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2,3-dihydroxypropyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 58278583
• Molecular Formula: C25H26Cl2N6O7
• Molecular Weight: 593.42 g/mol
• Exact Mass: 592.12
• IUPAC Name: 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2,3-dihydroxypropyl)-1H-pyrrole-3-carboxamide
• SMILES: COc1cc(CN2C(=O)/C(=C\c3cc(C(=O)NCC(O)CO)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
• InChI: InChI=1S/C25H26Cl2N6O7/c1-38-16-5-12(18(26)20(40-3)19(16)39-2)9-33-22-17(21(27)31-25(28)32-22)15(24(33)37)6-13-4-11(7-29-13)23(36)30-8-14(35)10-34/h4-7,14,29,34-35H,8-10H2,1-3H3,(H,30,36)(H2,28,31,32)/b15-6-
• InChIKey: ZLNFWKGLJATJPA-UUASQNMZSA-N
• XLogP: 1.89
• TPSA: 185.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.42
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2,3-dihydroxypropyl)-1H-pyrrole-3-carboxamide (CID 58278583) is 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2,3-dihydroxypropyl)-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2,3-dihydroxypropyl)-1H-pyrrole-3-carboxamide is COc1cc(CN2C(=O)/C(=C\c3cc(C(=O)NCC(O)CO)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC.

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

The InChIKey is ZLNFWKGLJATJPA-UUASQNMZSA-N. The full InChI is InChI=1S/C25H26Cl2N6O7/c1-38-16-5-12(18(26)20(40-3)19(16)39-2)9-33-22-17(21(27)31-25(28)32-22)15(24(33)37)6-13-4-11(7-29-13)23(36)30-8-14(35)10-34/h4-7,14,29,34-35H,8-10H2,1-3H3,(H,30,36)(H2,28,31,32)/b15-6-.

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

5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2,3-dihydroxypropyl)-1H-pyrrole-3-carboxamide has a molecular weight of 593.42 g/mol, XLogP of 1.89, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[2-amino-4-chloro-7-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2,3-dihydroxypropyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).