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

C31H35F3N6O — CID 23537179

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

N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 23537179) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 23537179
• Molecular Formula: C31H35F3N6O
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.28
• IUPAC Name: N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: CC1CN(CCc2cc(Nc3ncnc4cc(-c5ncccc5C(F)(F)F)cnc34)ccc2C(C)(C)C)CC(C)O1
• InChI: InChI=1S/C31H35F3N6O/c1-19-16-40(17-20(2)41-19)12-10-21-13-23(8-9-24(21)30(3,4)5)39-29-28-26(37-18-38-29)14-22(15-36-28)27-25(31(32,33)34)7-6-11-35-27/h6-9,11,13-15,18-20H,10,12,16-17H2,1-5H3,(H,37,38,39)
• InChIKey: NIIUQTFUPFWGRK-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	6.80
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-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 23537179) is N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]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-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is CC1CN(CCc2cc(Nc3ncnc4cc(-c5ncccc5C(F)(F)F)cnc34)ccc2C(C)(C)C)CC(C)O1.

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

The InChIKey is NIIUQTFUPFWGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O/c1-19-16-40(17-20(2)41-19)12-10-21-13-23(8-9-24(21)30(3,4)5)39-29-28-26(37-18-38-29)14-22(15-36-28)27-25(31(32,33)34)7-6-11-35-27/h6-9,11,13-15,18-20H,10,12,16-17H2,1-5H3,(H,37,38,39).

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

N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 564.66 g/mol, XLogP of 6.80, 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-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 23537179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).