4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C23H22F3N7O4S2 — CID 58275404

About 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 58275404) has the molecular formula C23H22F3N7O4S2 and a molecular weight of 581.60 g/mol. Its IUPAC name is 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 58275404
• Molecular Formula: C23H22F3N7O4S2
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.11
• IUPAC Name: 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• SMILES: C[C@@H](Nc1nc(NCC(F)(F)F)c2nc(-c3cncc(S(C)(=O)=O)c3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C23H22F3N7O4S2/c1-13(14-3-5-16(6-4-14)39(27,36)37)30-22-32-19-8-7-18(15-9-17(11-28-10-15)38(2,34)35)31-20(19)21(33-22)29-12-23(24,25)26/h3-11,13H,12H2,1-2H3,(H2,27,36,37)(H2,29,30,32,33)/t13-/m1/s1
• InChIKey: WHICFYNQDXWFKX-CYBMUJFWSA-N
• XLogP: 3.29
• TPSA: 169.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 58275404) is 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The canonical SMILES for 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is C[C@@H](Nc1nc(NCC(F)(F)F)c2nc(-c3cncc(S(C)(=O)=O)c3)ccc2n1)c1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The InChIKey is WHICFYNQDXWFKX-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22F3N7O4S2/c1-13(14-3-5-16(6-4-14)39(27,36)37)30-22-32-19-8-7-18(15-9-17(11-28-10-15)38(2,34)35)31-20(19)21(33-22)29-12-23(24,25)26/h3-11,13H,12H2,1-2H3,(H2,27,36,37)(H2,29,30,32,33)/t13-/m1/s1.

What are the key properties of 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 581.60 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 58275404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).