6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile

C29H31N9 — CID 118388315

About 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile

6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile (PubChem CID 118388315) has the molecular formula C29H31N9 and a molecular weight of 505.63 g/mol. Its IUPAC name is 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile
• PubChem CID: 118388315
• Molecular Formula: C29H31N9
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.27
• IUPAC Name: 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile
• SMILES: CC1(C)CNCC[C@@H]1Nc1nc(-c2ccnc(Nc3cccc(C#N)n3)c2)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C29H31N9/c1-29(2)17-31-11-10-23(29)36-28-26-21(18-5-3-6-18)15-32-16-22(26)35-27(38-28)19-9-12-33-25(13-19)37-24-8-4-7-20(14-30)34-24/h4,7-9,12-13,15-16,18,23,31H,3,5-6,10-11,17H2,1-2H3,(H,33,34,37)(H,35,36,38)/t23-/m0/s1
• InChIKey: VOYKUSGDEHGYCJ-QHCPKHFHSA-N
• XLogP: 5.16
• TPSA: 124.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile?

The IUPAC name of 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile (CID 118388315) is 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile is CC1(C)CNCC[C@@H]1Nc1nc(-c2ccnc(Nc3cccc(C#N)n3)c2)nc2cncc(C3CCC3)c12.

What is the InChIKey of 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile?

The InChIKey is VOYKUSGDEHGYCJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N9/c1-29(2)17-31-11-10-23(29)36-28-26-21(18-5-3-6-18)15-32-16-22(26)35-27(38-28)19-9-12-33-25(13-19)37-24-8-4-7-20(14-30)34-24/h4,7-9,12-13,15-16,18,23,31H,3,5-6,10-11,17H2,1-2H3,(H,33,34,37)(H,35,36,38)/t23-/m0/s1.

What are the key properties of 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile?

6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile has a molecular weight of 505.63 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[5-cyclobutyl-4-[[(4S)-3,3-dimethylpiperidin-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 118388315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).