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

C21H19F3N8O2S — CID 24957810

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

4-[[[6-(2-amino-4-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 24957810) has the molecular formula C21H19F3N8O2S and a molecular weight of 504.50 g/mol. Its IUPAC name is 4-[[[6-(2-amino-4-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[6-(2-amino-4-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 24957810
• Molecular Formula: C21H19F3N8O2S
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.13
• IUPAC Name: 4-[[[6-(2-amino-4-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: Nc1cc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)ccn1
• InChI: InChI=1S/C21H19F3N8O2S/c22-21(23,24)11-29-19-18-16(6-5-15(30-18)13-7-8-27-17(25)9-13)31-20(32-19)28-10-12-1-3-14(4-2-12)35(26,33)34/h1-9H,10-11H2,(H2,25,27)(H2,26,33,34)(H2,28,29,31,32)
• InChIKey: YIMXIYSBBXXHBN-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 161.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[[6-(2-amino-4-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 24957810) is 4-[[[6-(2-amino-4-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

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

The canonical SMILES for 4-[[[6-(2-amino-4-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is Nc1cc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)ccn1.

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

The InChIKey is YIMXIYSBBXXHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8O2S/c22-21(23,24)11-29-19-18-16(6-5-15(30-18)13-7-8-27-17(25)9-13)31-20(32-19)28-10-12-1-3-14(4-2-12)35(26,33)34/h1-9H,10-11H2,(H2,25,27)(H2,26,33,34)(H2,28,29,31,32).

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

4-[[[6-(2-amino-4-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 504.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-(2-amino-4-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 24957810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).