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

C29H31F3N6O3S — CID 58665889

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

2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 58665889) has the molecular formula C29H31F3N6O3S and a molecular weight of 600.67 g/mol. Its IUPAC name is 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 58665889
• Molecular Formula: C29H31F3N6O3S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.21
• IUPAC Name: 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: CCCS(=O)(=O)c1ccc(Nc2nc(CN3C[C@@H](C)O[C@@H](C)C3)nc3cc(-c4ncccc4C(F)(F)F)cnc23)cc1
• InChI: InChI=1S/C29H31F3N6O3S/c1-4-12-42(39,40)22-9-7-21(8-10-22)35-28-27-24(36-25(37-28)17-38-15-18(2)41-19(3)16-38)13-20(14-34-27)26-23(29(30,31)32)6-5-11-33-26/h5-11,13-14,18-19H,4,12,15-17H2,1-3H3,(H,35,36,37)/t18-,19+
• InChIKey: SSCKDHHLRALHDS-KDURUIRLSA-N
• XLogP: 5.64
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• 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-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

The IUPAC name of 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 58665889) is 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is CCCS(=O)(=O)c1ccc(Nc2nc(CN3C[C@@H](C)O[C@@H](C)C3)nc3cc(-c4ncccc4C(F)(F)F)cnc23)cc1.

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

The InChIKey is SSCKDHHLRALHDS-KDURUIRLSA-N. The full InChI is InChI=1S/C29H31F3N6O3S/c1-4-12-42(39,40)22-9-7-21(8-10-22)35-28-27-24(36-25(37-28)17-38-15-18(2)41-19(3)16-38)13-20(14-34-27)26-23(29(30,31)32)6-5-11-33-26/h5-11,13-14,18-19H,4,12,15-17H2,1-3H3,(H,35,36,37)/t18-,19+.

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

2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propylsulfonylphenyl)-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, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58665889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).