5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile

C27H24ClN7O2 — CID 70684821

About 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 70684821) has the molecular formula C27H24ClN7O2 and a molecular weight of 513.99 g/mol. Its IUPAC name is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
• PubChem CID: 70684821
• Molecular Formula: C27H24ClN7O2
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
• SMILES: CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C27H24ClN7O2/c1-3-33-26(36)23-24(22-10-17(12-29)13-32(22)2)35(31-25(23)34(27(33)37)14-16-4-5-16)15-18-8-9-30-21-7-6-19(28)11-20(18)21/h6-11,13,16H,3-5,14-15H2,1-2H3
• InChIKey: PHPOYRSDMVAPJM-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 103.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?

The IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (CID 70684821) is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile.

What is the SMILES notation for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?

The canonical SMILES for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O.

What is the InChIKey of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?

The InChIKey is PHPOYRSDMVAPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O2/c1-3-33-26(36)23-24(22-10-17(12-29)13-32(22)2)35(31-25(23)34(27(33)37)14-16-4-5-16)15-18-8-9-30-21-7-6-19(28)11-20(18)21/h6-11,13,16H,3-5,14-15H2,1-2H3.

What are the key properties of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 513.99 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-ethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 70684821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).