5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile

C31H25ClN10O2 — CID 70686983

About 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 70686983) has the molecular formula C31H25ClN10O2 and a molecular weight of 605.06 g/mol. Its IUPAC name is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
• PubChem CID: 70686983
• Molecular Formula: C31H25ClN10O2
• Molecular Weight: 605.06 g/mol
• Exact Mass: 604.19
• IUPAC Name: 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
• SMILES: Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3cncn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
• InChI: InChI=1S/C31H25ClN10O2/c1-38-15-21(14-33)12-26(38)28-27-29(37-42(28)17-22-8-9-35-25-7-6-23(32)13-24(22)25)41(16-20-4-5-20)31(44)40(30(27)43)11-3-2-10-39-19-34-18-36-39/h6-9,12-13,15,18-20H,4-5,10-11,16-17H2,1H3
• InChIKey: HQZBFNBZQBGILQ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 134.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.06
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (CID 70686983) is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[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)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?

The canonical SMILES for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3cncn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12.

What is the InChIKey of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?

The InChIKey is HQZBFNBZQBGILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN10O2/c1-38-15-21(14-33)12-26(38)28-27-29(37-42(28)17-22-8-9-35-25-7-6-23(32)13-24(22)25)41(16-20-4-5-20)31(44)40(30(27)43)11-3-2-10-39-19-34-18-36-39/h6-9,12-13,15,18-20H,4-5,10-11,16-17H2,1H3.

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

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 605.06 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-[4-(1,2,4-triazol-1-yl)but-2-ynyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 70686983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).