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

C28H29F3N8 — CID 123756095

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

5-cyclobutyl-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 123756095) has the molecular formula C28H29F3N8 and a molecular weight of 534.59 g/mol. Its IUPAC name is 5-cyclobutyl-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclobutyl-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 123756095
• Molecular Formula: C28H29F3N8
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.25
• IUPAC Name: 5-cyclobutyl-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC1CNCCC1N(C)c1nc(-c2ccnc(Nc3nc(F)c(F)cc3F)c2)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C28H29F3N8/c1-15-12-32-8-7-22(15)39(2)28-24-18(16-4-3-5-16)13-33-14-21(24)35-26(38-28)17-6-9-34-23(10-17)36-27-20(30)11-19(29)25(31)37-27/h6,9-11,13-16,22,32H,3-5,7-8,12H2,1-2H3,(H,34,36,37)
• InChIKey: CCQWUGIQWOHKED-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 91.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclobutyl-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 123756095) is 5-cyclobutyl-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 5-cyclobutyl-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is CC1CNCCC1N(C)c1nc(-c2ccnc(Nc3nc(F)c(F)cc3F)c2)nc2cncc(C3CCC3)c12.

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

The InChIKey is CCQWUGIQWOHKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8/c1-15-12-32-8-7-22(15)39(2)28-24-18(16-4-3-5-16)13-33-14-21(24)35-26(38-28)17-6-9-34-23(10-17)36-27-20(30)11-19(29)25(31)37-27/h6,9-11,13-16,22,32H,3-5,7-8,12H2,1-2H3,(H,34,36,37).

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

5-cyclobutyl-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 534.59 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 123756095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).