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

C28H22ClN7O2 — CID 70684820

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

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 70684820) has the molecular formula C28H22ClN7O2 and a molecular weight of 523.98 g/mol. Its IUPAC name is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-ynylpyrazolo[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-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
• PubChem CID: 70684820
• Molecular Formula: C28H22ClN7O2
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.15
• IUPAC Name: 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
• SMILES: C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C28H22ClN7O2/c1-3-10-34-27(37)24-25(23-11-18(13-30)14-33(23)2)36(32-26(24)35(28(34)38)15-17-4-5-17)16-19-8-9-31-22-7-6-20(29)12-21(19)22/h1,6-9,11-12,14,17H,4-5,10,15-16H2,2H3
• InChIKey: VGAFFETXOZKKCX-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 103.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-prop-2-ynylpyrazolo[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-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (CID 70684820) is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-ynylpyrazolo[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-prop-2-ynylpyrazolo[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-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is C#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)-4,6-dioxo-5-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?

The InChIKey is VGAFFETXOZKKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7O2/c1-3-10-34-27(37)24-25(23-11-18(13-30)14-33(23)2)36(32-26(24)35(28(34)38)15-17-4-5-17)16-19-8-9-31-22-7-6-20(29)12-21(19)22/h1,6-9,11-12,14,17H,4-5,10,15-16H2,2H3.

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

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 523.98 g/mol, XLogP of 3.53, 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)-4,6-dioxo-5-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 70684820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).