N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine

C27H29F3N6O — CID 22030085

About N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine

N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 22030085) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 22030085
• Molecular Formula: C27H29F3N6O
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.24
• IUPAC Name: N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)COCc1nc(Nc2ccc(C(C)(C)C)nc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1
• InChI: InChI=1S/C27H29F3N6O/c1-16(2)14-37-15-22-35-24(33-17-8-11-21(32-13-17)26(3,4)5)18-9-10-20(34-25(18)36-22)23-19(27(28,29)30)7-6-12-31-23/h6-13,16H,14-15H2,1-5H3,(H,33,34,35,36)
• InChIKey: XPCUWVIRHAZUGF-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 85.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine (CID 22030085) is N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine is CC(C)COCc1nc(Nc2ccc(C(C)(C)C)nc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1.

What is the InChIKey of N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is XPCUWVIRHAZUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-16(2)14-37-15-22-35-24(33-17-8-11-21(32-13-17)26(3,4)5)18-9-10-20(34-25(18)36-22)23-19(27(28,29)30)7-6-12-31-23/h6-13,16H,14-15H2,1-5H3,(H,33,34,35,36).

What are the key properties of N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 510.56 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 22030085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).