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

C23H23Cl2N7O6 — CID 58278500

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

5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide (PubChem CID 58278500) has the molecular formula C23H23Cl2N7O6 and a molecular weight of 564.39 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 58278500
• Molecular Formula: C23H23Cl2N7O6
• Molecular Weight: 564.39 g/mol
• Exact Mass: 563.11
• IUPAC Name: 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide
• SMILES: COc1nc(CN2C(=O)/C(=C\c3cc(C(=O)NCCO)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
• InChI: InChI=1S/C23H23Cl2N7O6/c1-36-16-15(24)13(29-21(38-3)17(16)37-2)9-32-19-14(18(25)30-23(26)31-19)12(22(32)35)7-11-6-10(8-28-11)20(34)27-4-5-33/h6-8,28,33H,4-5,9H2,1-3H3,(H,27,34)(H2,26,30,31)/b12-7-
• InChIKey: SWTATXPDEROQRV-GHXNOFRVSA-N
• XLogP: 1.92
• TPSA: 177.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.39
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
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-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide (CID 58278500) is 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide is COc1nc(CN2C(=O)/C(=C\c3cc(C(=O)NCCO)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-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is SWTATXPDEROQRV-GHXNOFRVSA-N. The full InChI is InChI=1S/C23H23Cl2N7O6/c1-36-16-15(24)13(29-21(38-3)17(16)37-2)9-32-19-14(18(25)30-23(26)31-19)12(22(32)35)7-11-6-10(8-28-11)20(34)27-4-5-33/h6-8,28,33H,4-5,9H2,1-3H3,(H,27,34)(H2,26,30,31)/b12-7-.

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

5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 564.39 g/mol, XLogP of 1.92, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).