5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C31H34N10 — CID 118388479

About 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388479) has the molecular formula C31H34N10 and a molecular weight of 546.68 g/mol. Its IUPAC name is 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118388479
• Molecular Formula: C31H34N10
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.30
• IUPAC Name: 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC1(C)CNCC[C@@H]1Nc1nc(-c2ccnc(Nc3ncn(-c4ccccc4)n3)c2)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C31H34N10/c1-31(2)18-32-13-12-25(31)37-29-27-23(20-7-6-8-20)16-33-17-24(27)36-28(39-29)21-11-14-34-26(15-21)38-30-35-19-41(40-30)22-9-4-3-5-10-22/h3-5,9-11,14-17,19-20,25,32H,6-8,12-13,18H2,1-2H3,(H,34,38,40)(H,36,37,39)/t25-/m0/s1
• InChIKey: KPUVECYUZNGZAW-VWLOTQADSA-N
• XLogP: 5.48
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 118388479) is 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is CC1(C)CNCC[C@@H]1Nc1nc(-c2ccnc(Nc3ncn(-c4ccccc4)n3)c2)nc2cncc(C3CCC3)c12.

What is the InChIKey of 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is KPUVECYUZNGZAW-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34N10/c1-31(2)18-32-13-12-25(31)37-29-27-23(20-7-6-8-20)16-33-17-24(27)36-28(39-29)21-11-14-34-26(15-21)38-30-35-19-41(40-30)22-9-4-3-5-10-22/h3-5,9-11,14-17,19-20,25,32H,6-8,12-13,18H2,1-2H3,(H,34,38,40)(H,36,37,39)/t25-/m0/s1.

What are the key properties of 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 546.68 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).