4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C28H30FN5O3S — CID 67163253

IUPAC4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCC(Nc1nc(OC2CCCCCC2)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H30FN5O3S/c1-18(19-10-14-23(15-11-19)38(30,35)36)31-28-33-25-17-16-24(20-8-12-21(29)13-9-20)32-26(25)27(34-28)37-22-6-4-2-3-5-7-22/h8-18,22H,2-7H2,1H3,(H2,30,35,36)(H,31,33,34)
InChIKeyGIVIODWXVNNPJR-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.75
Rot. Bonds7

About 4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 67163253) has the molecular formula C28H30FN5O3S and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID67163253
Molecular FormulaC28H30FN5O3S
Molecular Weight535.65 g/mol
Exact Mass535.21
IUPAC Name4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCC(Nc1nc(OC2CCCCCC2)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H30FN5O3S/c1-18(19-10-14-23(15-11-19)38(30,35)36)31-28-33-25-17-16-24(20-8-12-21(29)13-9-20)32-26(25)27(34-28)37-22-6-4-2-3-5-7-22/h8-18,22H,2-7H2,1H3,(H2,30,35,36)(H,31,33,34)
InChIKeyGIVIODWXVNNPJR-UHFFFAOYSA-N
XLogP5.75
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 58275536
4-cyclohexyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-amine
CID 24958393
4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 69319698
4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 58275528
4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 58275360
6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-2-amine
CID 24960749
2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
CID 76738433
6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine
CID 58275316
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
4-ethoxy-6-(4-fluorophenyl)-N-pentan-2-ylpyrido[3,2-d]pyrimidin-2-amine
CID 69098748
4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 58275493
4-[1-(cyclohexylamino)ethyl]benzenesulfonamide
CID 43681895

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 67163253) is 4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is CC(Nc1nc(OC2CCCCCC2)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is GIVIODWXVNNPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3S/c1-18(19-10-14-23(15-11-19)38(30,35)36)31-28-33-25-17-16-24(20-8-12-21(29)13-9-20)32-26(25)27(34-28)37-22-6-4-2-3-5-7-22/h8-18,22H,2-7H2,1H3,(H2,30,35,36)(H,31,33,34).
What are the key properties of 4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 535.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 67163253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).