4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C27H28F3N7O6S2 — CID 58275509

About 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 58275509) has the molecular formula C27H28F3N7O6S2 and a molecular weight of 667.69 g/mol. Its IUPAC name is 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 58275509
• Molecular Formula: C27H28F3N7O6S2
• Molecular Weight: 667.69 g/mol
• Exact Mass: 667.15
• IUPAC Name: 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: COc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)cc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C27H28F3N7O6S2/c1-42-22-9-4-18(14-23(22)45(40,41)37-10-12-43-13-11-37)20-7-8-21-24(34-20)25(33-16-27(28,29)30)36-26(35-21)32-15-17-2-5-19(6-3-17)44(31,38)39/h2-9,14H,10-13,15-16H2,1H3,(H2,31,38,39)(H2,32,33,35,36)
• InChIKey: ZXOLAZHQIHSLEF-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 178.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.69
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 58275509) is 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is COc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)cc1S(=O)(=O)N1CCOCC1.

What is the InChIKey of 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The InChIKey is ZXOLAZHQIHSLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O6S2/c1-42-22-9-4-18(14-23(22)45(40,41)37-10-12-43-13-11-37)20-7-8-21-24(34-20)25(33-16-27(28,29)30)36-26(35-21)32-15-17-2-5-19(6-3-17)44(31,38)39/h2-9,14H,10-13,15-16H2,1H3,(H2,31,38,39)(H2,32,33,35,36).

What are the key properties of 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 667.69 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 58275509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).