[4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid

C23H20F3N7O4S — CID 69319720

IUPAC[4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid
SMILESNS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)O)cc4)ccc3n2)cc1
InChIInChI=1S/C23H20F3N7O4S/c24-23(25,26)12-29-20-19-18(10-9-17(31-19)14-3-5-15(6-4-14)30-22(34)35)32-21(33-20)28-11-13-1-7-16(8-2-13)38(27,36)37/h1-10,30H,11-12H2,(H,34,35)(H2,27,36,37)(H2,28,29,32,33)
InChIKeyIMBKUVBKIXZBSV-UHFFFAOYSA-N
MW547.52 g/mol
LogP4.02
Rot. Bonds8

About [4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid

[4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid (PubChem CID 69319720) has the molecular formula C23H20F3N7O4S and a molecular weight of 547.52 g/mol. Its IUPAC name is [4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid
PubChem CID69319720
Molecular FormulaC23H20F3N7O4S
Molecular Weight547.52 g/mol
Exact Mass547.12
IUPAC Name[4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid
SMILESNS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)O)cc4)ccc3n2)cc1
InChIInChI=1S/C23H20F3N7O4S/c24-23(25,26)12-29-20-19-18(10-9-17(31-19)14-3-5-15(6-4-14)30-22(34)35)32-21(33-20)28-11-13-1-7-16(8-2-13)38(27,36)37/h1-10,30H,11-12H2,(H,34,35)(H2,27,36,37)(H2,28,29,32,33)
InChIKeyIMBKUVBKIXZBSV-UHFFFAOYSA-N
XLogP4.02
TPSA172.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide
CID 24960752
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
2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 67163408
4-[[[6-(2-methyl-3,4-dihydropyrazol-4-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 71082042
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
2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
CID 76738433
2-N-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275512
4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide
CID 143706583
4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 69319698
4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 44622555
[4-[4-ethoxy-2-[(4-sulfamoylphenyl)methylamino]quinazolin-6-yl]phenyl]urea
CID 68599575
4-[1-[[6-[(E)-3-methylsulfonylprop-1-enyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 143922086

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid?
The IUPAC name of [4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid (CID 69319720) is [4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid is NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)O)cc4)ccc3n2)cc1.
What is the InChIKey of [4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid?
The InChIKey is IMBKUVBKIXZBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O4S/c24-23(25,26)12-29-20-19-18(10-9-17(31-19)14-3-5-15(6-4-14)30-22(34)35)32-21(33-20)28-11-13-1-7-16(8-2-13)38(27,36)37/h1-10,30H,11-12H2,(H,34,35)(H2,27,36,37)(H2,28,29,32,33).
What are the key properties of [4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid?
[4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid has a molecular weight of 547.52 g/mol, XLogP of 4.02, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid is sourced from PubChem (CID 69319720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).