4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C23H23F3N6O2S — CID 162584775

IUPAC4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
SMILESCN1C(=C2C=CC(F)=CC2)C=Cc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc(NCC(F)F)c21
InChIInChI=1S/C23H23F3N6O2S/c1-32-19(15-4-6-16(24)7-5-15)11-10-18-21(32)22(28-13-20(25)26)31-23(30-18)29-12-14-2-8-17(9-3-14)35(27,33)34/h2-4,6-11,20H,5,12-13H2,1H3,(H2,27,33,34)(H2,28,29,30,31)
InChIKeyFVIALIYWXKSKKN-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.94
Rot. Bonds7

About 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 162584775) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
PubChem CID162584775
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
SMILESCN1C(=C2C=CC(F)=CC2)C=Cc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc(NCC(F)F)c21
InChIInChI=1S/C23H23F3N6O2S/c1-32-19(15-4-6-16(24)7-5-15)11-10-18-21(32)22(28-13-20(25)26)31-23(30-18)29-12-14-2-8-17(9-3-14)35(27,33)34/h2-4,6-11,20H,5,12-13H2,1H3,(H2,27,33,34)(H2,28,29,30,31)
InChIKeyFVIALIYWXKSKKN-UHFFFAOYSA-N
XLogP3.94
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide with MolForge

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Related Compounds

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-(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-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]benzenesulfonamide
CID 114448052
4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890879
4-[[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]methyl]benzenesulfonamide
CID 146202280
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide
CID 28600347
4-[(pyridin-4-ylamino)methyl]benzenesulfonamide
CID 29036567
4-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 834409
4-[[(3-fluoro-2-pyridinyl)amino]methyl]benzenesulfonamide
CID 62735276
4-[[(4-methyl-3-oxopyrazin-2-yl)amino]methyl]benzenesulfonamide
CID 62939908
4-[(1,1-difluoropropan-2-ylamino)methyl]benzenesulfonamide
CID 102867736
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

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 162584775) is 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is CN1C(=C2C=CC(F)=CC2)C=Cc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc(NCC(F)F)c21.
What is the InChIKey of 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is FVIALIYWXKSKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-32-19(15-4-6-16(24)7-5-15)11-10-18-21(32)22(28-13-20(25)26)31-23(30-18)29-12-14-2-8-17(9-3-14)35(27,33)34/h2-4,6-11,20H,5,12-13H2,1H3,(H2,27,33,34)(H2,28,29,30,31).
What are the key properties of 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 504.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2,2-difluoroethylamino)-6-(4-fluorocyclohexa-2,4-dien-1-ylidene)-5-methylpyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 162584775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).