5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine

C28H30F2N8 — CID 118388704

About 5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine

5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388704) has the molecular formula C28H30F2N8 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118388704
• Molecular Formula: C28H30F2N8
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: 5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC1(C)CNCCC1Nc1nc(-c2ccnc(Nc3cc(F)cc(F)n3)c2)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C28H30F2N8/c1-28(2)15-31-8-7-21(28)35-27-25-19(16-4-3-5-16)13-32-14-20(25)34-26(38-27)17-6-9-33-23(10-17)37-24-12-18(29)11-22(30)36-24/h6,9-14,16,21,31H,3-5,7-8,15H2,1-2H3,(H,33,36,37)(H,34,35,38)
• InChIKey: HYJWZEDNODTOIP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 100.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine (CID 118388704) is 5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine is CC1(C)CNCCC1Nc1nc(-c2ccnc(Nc3cc(F)cc(F)n3)c2)nc2cncc(C3CCC3)c12.

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

The InChIKey is HYJWZEDNODTOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8/c1-28(2)15-31-8-7-21(28)35-27-25-19(16-4-3-5-16)13-32-14-20(25)34-26(38-27)17-6-9-33-23(10-17)37-24-12-18(29)11-22(30)36-24/h6,9-14,16,21,31H,3-5,7-8,15H2,1-2H3,(H,33,36,37)(H,34,35,38).

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

5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 516.60 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).