2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile

C27H23ClN8O2 — CID 70689065

About 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile

2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile (PubChem CID 70689065) has the molecular formula C27H23ClN8O2 and a molecular weight of 526.99 g/mol. Its IUPAC name is 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile
• PubChem CID: 70689065
• Molecular Formula: C27H23ClN8O2
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.16
• IUPAC Name: 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile
• SMILES: C=CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C27H23ClN8O2/c1-3-10-34-26(37)22-23(25-31-19(12-29)15-33(25)2)36(32-24(22)35(27(34)38)13-16-4-5-16)14-17-8-9-30-21-7-6-18(28)11-20(17)21/h3,6-9,11,15-16H,1,4-5,10,13-14H2,2H3
• InChIKey: BDAPWZWKTLLUHO-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 116.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.99
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile?

The IUPAC name of 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile (CID 70689065) is 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile.

What is the SMILES notation for 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile?

The canonical SMILES for 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile is C=CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O.

What is the InChIKey of 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile?

The InChIKey is BDAPWZWKTLLUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN8O2/c1-3-10-34-26(37)22-23(25-31-19(12-29)15-33(25)2)36(32-24(22)35(27(34)38)13-16-4-5-16)14-17-8-9-30-21-7-6-18(28)11-20(17)21/h3,6-9,11,15-16H,1,4-5,10,13-14H2,2H3.

What are the key properties of 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile?

2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile has a molecular weight of 526.99 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile is sourced from PubChem (CID 70689065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).