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

C30H33F3N6O — CID 22030114

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

N-(4-tert-butylphenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 22030114) has the molecular formula C30H33F3N6O and a molecular weight of 550.63 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 22030114
• Molecular Formula: C30H33F3N6O
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.27
• IUPAC Name: N-(4-tert-butylphenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: CC1CN(Cc2nc(Nc3ccc(C(C)(C)C)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1
• InChI: InChI=1S/C30H33F3N6O/c1-18-15-39(16-19(2)40-18)17-25-37-24-13-20(26-23(30(31,32)33)7-6-12-34-26)14-35-27(24)28(38-25)36-22-10-8-21(9-11-22)29(3,4)5/h6-14,18-19H,15-17H2,1-5H3,(H,36,37,38)
• InChIKey: QOIONLSVBSCBFK-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-tert-butylphenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 22030114) is N-(4-tert-butylphenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for N-(4-tert-butylphenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is CC1CN(Cc2nc(Nc3ccc(C(C)(C)C)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1.

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

The InChIKey is QOIONLSVBSCBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O/c1-18-15-39(16-19(2)40-18)17-25-37-24-13-20(26-23(30(31,32)33)7-6-12-34-26)14-35-27(24)28(38-25)36-22-10-8-21(9-11-22)29(3,4)5/h6-14,18-19H,15-17H2,1-5H3,(H,36,37,38).

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

N-(4-tert-butylphenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 550.63 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 22030114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).