4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C24H20F3N9O2S — CID 70681257

IUPAC4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(-n5cncn5)cc4)ccc3n2)cc1
InChIInChI=1S/C24H20F3N9O2S/c25-24(26,27)12-31-22-21-20(34-23(35-22)30-11-15-1-7-18(8-2-15)39(28,37)38)10-9-19(33-21)16-3-5-17(6-4-16)36-14-29-13-32-36/h1-10,13-14H,11-12H2,(H2,28,37,38)(H2,30,31,34,35)
InChIKeyHOSNYZASEJFPOZ-UHFFFAOYSA-N
MW555.55 g/mol
LogP3.51
Rot. Bonds8

About 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 70681257) has the molecular formula C24H20F3N9O2S and a molecular weight of 555.55 g/mol. Its IUPAC name is 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
PubChem CID70681257
Molecular FormulaC24H20F3N9O2S
Molecular Weight555.55 g/mol
Exact Mass555.14
IUPAC Name4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(-n5cncn5)cc4)ccc3n2)cc1
InChIInChI=1S/C24H20F3N9O2S/c25-24(26,27)12-31-22-21-20(34-23(35-22)30-11-15-1-7-18(8-2-15)39(28,37)38)10-9-19(33-21)16-3-5-17(6-4-16)36-14-29-13-32-36/h1-10,13-14H,11-12H2,(H2,28,37,38)(H2,30,31,34,35)
InChIKeyHOSNYZASEJFPOZ-UHFFFAOYSA-N
XLogP3.51
TPSA153.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 70681257) is 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(-n5cncn5)cc4)ccc3n2)cc1.
What is the InChIKey of 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is HOSNYZASEJFPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N9O2S/c25-24(26,27)12-31-22-21-20(34-23(35-22)30-11-15-1-7-18(8-2-15)39(28,37)38)10-9-19(33-21)16-3-5-17(6-4-16)36-14-29-13-32-36/h1-10,13-14H,11-12H2,(H2,28,37,38)(H2,30,31,34,35).
What are the key properties of 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 555.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[4-(1,2,4-triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 70681257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).