N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

C29H31F3N6O — CID 23537182

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

N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 23537182) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 23537182
• Molecular Formula: C29H31F3N6O
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: CC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)cc1CCN1CCOCC1
• InChI: InChI=1S/C29H31F3N6O/c1-28(2,3)22-7-6-21(15-19(22)8-10-38-11-13-39-14-12-38)37-27-26-24(35-18-36-27)16-20(17-34-26)25-23(29(30,31)32)5-4-9-33-25/h4-7,9,15-18H,8,10-14H2,1-3H3,(H,35,36,37)
• InChIKey: FUXSBVOYHITSDY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 23537182) is N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is CC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)cc1CCN1CCOCC1.

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

The InChIKey is FUXSBVOYHITSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-28(2,3)22-7-6-21(15-19(22)8-10-38-11-13-39-14-12-38)37-27-26-24(35-18-36-27)16-20(17-34-26)25-23(29(30,31)32)5-4-9-33-25/h4-7,9,15-18H,8,10-14H2,1-3H3,(H,35,36,37).

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

N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 536.60 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 23537182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).