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-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

C28H31Cl2N7O6 — CID 58278301

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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 58278301) has the molecular formula C28H31Cl2N7O6 and a molecular weight of 632.51 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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 58278301
• Molecular Formula: C28H31Cl2N7O6
• Molecular Weight: 632.51 g/mol
• Exact Mass: 631.17
• 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-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: COc1cc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
• InChI: InChI=1S/C28H31Cl2N7O6/c1-40-19-11-16(21(29)23(42-3)22(19)41-2)14-37-25-20(24(30)34-28(31)35-25)18(27(37)39)12-17-10-15(13-33-17)26(38)32-4-5-36-6-8-43-9-7-36/h10-13,33H,4-9,14H2,1-3H3,(H,32,38)(H2,31,34,35)/b18-12-
• InChIKey: FINKULUAHVPSBI-PDGQHHTCSA-N
• XLogP: 2.87
• TPSA: 157.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.51
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 58278301) 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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is COc1cc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCOCC4)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-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is FINKULUAHVPSBI-PDGQHHTCSA-N. The full InChI is InChI=1S/C28H31Cl2N7O6/c1-40-19-11-16(21(29)23(42-3)22(19)41-2)14-37-25-20(24(30)34-28(31)35-25)18(27(37)39)12-17-10-15(13-33-17)26(38)32-4-5-36-6-8-43-9-7-36/h10-13,33H,4-9,14H2,1-3H3,(H,32,38)(H2,31,34,35)/b18-12-.

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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 632.51 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 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-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).