N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine

C29H31F3N6O — CID 142908751

About N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine

N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 142908751) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 142908751
• Molecular Formula: C29H31F3N6O
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
• SMILES: C/N=C/C(C)(C)c1ccc(Nc2nc(COCC(C)C)nc3nc(-c4ncccc4C(F)(F)F)ccc23)cc1
• InChI: InChI=1S/C29H31F3N6O/c1-18(2)15-39-16-24-37-26(35-20-10-8-19(9-11-20)28(3,4)17-33-5)21-12-13-23(36-27(21)38-24)25-22(29(30,31)32)7-6-14-34-25/h6-14,17-18H,15-16H2,1-5H3,(H,35,36,37,38)/b33-17+
• InChIKey: PUQCBMFSAVPWQJ-ATZGPIRCSA-N
• XLogP: 7.00
• TPSA: 85.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine (CID 142908751) is N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine is C/N=C/C(C)(C)c1ccc(Nc2nc(COCC(C)C)nc3nc(-c4ncccc4C(F)(F)F)ccc23)cc1.

What is the InChIKey of N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is PUQCBMFSAVPWQJ-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-18(2)15-39-16-24-37-26(35-20-10-8-19(9-11-20)28(3,4)17-33-5)21-12-13-23(36-27(21)38-24)25-22(29(30,31)32)7-6-14-34-25/h6-14,17-18H,15-16H2,1-5H3,(H,35,36,37,38)/b33-17+.

What are the key properties of N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 536.60 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142908751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).