4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C20H18F3N9O2S — CID 24958187

About 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 24958187) has the molecular formula C20H18F3N9O2S and a molecular weight of 505.49 g/mol. Its IUPAC name is 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 24958187
• Molecular Formula: C20H18F3N9O2S
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.13
• IUPAC Name: 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: Nc1ncc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)cn1
• InChI: InChI=1S/C20H18F3N9O2S/c21-20(22,23)10-29-17-16-15(6-5-14(30-16)12-8-26-18(24)27-9-12)31-19(32-17)28-7-11-1-3-13(4-2-11)35(25,33)34/h1-6,8-9H,7,10H2,(H2,24,26,27)(H2,25,33,34)(H2,28,29,31,32)
• InChIKey: ZVPBEIMBXOUVDY-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 174.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 24958187) is 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is Nc1ncc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)cn1.

What is the InChIKey of 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The InChIKey is ZVPBEIMBXOUVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N9O2S/c21-20(22,23)10-29-17-16-15(6-5-14(30-16)12-8-26-18(24)27-9-12)31-19(32-17)28-7-11-1-3-13(4-2-11)35(25,33)34/h1-6,8-9H,7,10H2,(H2,24,26,27)(H2,25,33,34)(H2,28,29,31,32).

What are the key properties of 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 505.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-(2-aminopyrimidin-5-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 24958187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).