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

C29H24ClN7O3 — CID 70689044

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

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 70689044) has the molecular formula C29H24ClN7O3 and a molecular weight of 554.01 g/mol. Its IUPAC name is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-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-(4-hydroxybut-2-ynyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
• PubChem CID: 70689044
• Molecular Formula: C29H24ClN7O3
• Molecular Weight: 554.01 g/mol
• Exact Mass: 553.16
• IUPAC Name: 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
• SMILES: Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
• InChI: InChI=1S/C29H24ClN7O3/c1-34-15-19(14-31)12-24(34)26-25-27(33-37(26)17-20-8-9-32-23-7-6-21(30)13-22(20)23)36(16-18-4-5-18)29(40)35(28(25)39)10-2-3-11-38/h6-9,12-13,15,18,38H,4-5,10-11,16-17H2,1H3
• InChIKey: ANZYTOJJWDWJOR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 123.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.01
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-5-(4-hydroxybut-2-ynyl)-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-(4-hydroxybut-2-ynyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (CID 70689044) is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-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-(4-hydroxybut-2-ynyl)-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-(4-hydroxybut-2-ynyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12.

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

The InChIKey is ANZYTOJJWDWJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN7O3/c1-34-15-19(14-31)12-24(34)26-25-27(33-37(26)17-20-8-9-32-23-7-6-21(30)13-22(20)23)36(16-18-4-5-18)29(40)35(28(25)39)10-2-3-11-38/h6-9,12-13,15,18,38H,4-5,10-11,16-17H2,1H3.

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

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 554.01 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 70689044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).