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

C29H31F3N6O3S — CID 22030391

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

2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-propan-2-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 22030391) has the molecular formula C29H31F3N6O3S and a molecular weight of 600.67 g/mol. Its IUPAC name is 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-propan-2-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-propan-2-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 22030391
• Molecular Formula: C29H31F3N6O3S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.21
• IUPAC Name: 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-propan-2-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: CC1CN(Cc2nc(Nc3ccc(S(=O)(=O)C(C)C)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1
• InChI: InChI=1S/C29H31F3N6O3S/c1-17(2)42(39,40)22-9-7-21(8-10-22)35-28-27-24(36-25(37-28)16-38-14-18(3)41-19(4)15-38)12-20(13-34-27)26-23(29(30,31)32)6-5-11-33-26/h5-13,17-19H,14-16H2,1-4H3,(H,35,36,37)
• InChIKey: ZQSKYVSYHFFZFO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-propan-2-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 22030391) is 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-propan-2-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

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

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

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

The InChIKey is ZQSKYVSYHFFZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3S/c1-17(2)42(39,40)22-9-7-21(8-10-22)35-28-27-24(36-25(37-28)16-38-14-18(3)41-19(4)15-38)12-20(13-34-27)26-23(29(30,31)32)6-5-11-33-26/h5-13,17-19H,14-16H2,1-4H3,(H,35,36,37).

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

2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-propan-2-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 600.67 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-propan-2-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 22030391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).