4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile

C33H34N8O — CID 172608533

About 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile (PubChem CID 172608533) has the molecular formula C33H34N8O and a molecular weight of 558.69 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile
• PubChem CID: 172608533
• Molecular Formula: C33H34N8O
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.29
• IUPAC Name: 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile
• SMILES: Cc1cn(C)nc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(-n2cnc3cc(CN4CCC[C@H](C)C4)[nH]c3c2=O)c1
• InChI: InChI=1S/C33H34N8O/c1-20-5-4-10-40(16-20)18-25-14-29-32(36-25)33(42)41(19-35-29)30-13-24(12-28(37-30)23-7-8-23)26-9-6-22(15-34)11-27(26)31-21(2)17-39(3)38-31/h6,9,11-14,17,19-20,23,36H,4-5,7-8,10,16,18H2,1-3H3/t20-/m0/s1
• InChIKey: YSFIHRNUHQIKAT-FQEVSTJZSA-N
• XLogP: 5.47
• TPSA: 108.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile (CID 172608533) is 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile is Cc1cn(C)nc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(-n2cnc3cc(CN4CCC[C@H](C)C4)[nH]c3c2=O)c1.

What is the InChIKey of 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile?

The InChIKey is YSFIHRNUHQIKAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H34N8O/c1-20-5-4-10-40(16-20)18-25-14-29-32(36-25)33(42)41(19-35-29)30-13-24(12-28(37-30)23-7-8-23)26-9-6-22(15-34)11-27(26)31-21(2)17-39(3)38-31/h6,9,11-14,17,19-20,23,36H,4-5,7-8,10,16,18H2,1-3H3/t20-/m0/s1.

What are the key properties of 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile?

4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile has a molecular weight of 558.69 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile is sourced from PubChem (CID 172608533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).