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

C27H21FN8O3S — CID 58275536

IUPAC4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESC[C@@H](Nc1nc(On2nnc3ccccc32)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H21FN8O3S/c1-16(17-8-12-20(13-9-17)40(29,37)38)30-27-32-23-15-14-21(18-6-10-19(28)11-7-18)31-25(23)26(33-27)39-36-24-5-3-2-4-22(24)34-35-36/h2-16H,1H3,(H2,29,37,38)(H,30,32,33)/t16-/m1/s1
InChIKeyBVYVSDOVAWIXRO-MRXNPFEDSA-N
MW556.58 g/mol
LogP4.24
Rot. Bonds7

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

4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 58275536) has the molecular formula C27H21FN8O3S and a molecular weight of 556.58 g/mol. Its IUPAC name is 4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID58275536
Molecular FormulaC27H21FN8O3S
Molecular Weight556.58 g/mol
Exact Mass556.14
IUPAC Name4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESC[C@@H](Nc1nc(On2nnc3ccccc32)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H21FN8O3S/c1-16(17-8-12-20(13-9-17)40(29,37)38)30-27-32-23-15-14-21(18-6-10-19(28)11-7-18)31-25(23)26(33-27)39-36-24-5-3-2-4-22(24)34-35-36/h2-16H,1H3,(H2,29,37,38)(H,30,32,33)/t16-/m1/s1
InChIKeyBVYVSDOVAWIXRO-MRXNPFEDSA-N
XLogP4.24
TPSA150.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[1-[[4-cycloheptyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 67163253
2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
CID 76738433
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
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-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 58275528
4-ethoxy-6-(4-fluorophenyl)-N-pentan-2-ylpyrido[3,2-d]pyrimidin-2-amine
CID 69098748
4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 58275360
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
2-N,6-bis(4-fluorophenyl)-4-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;6-(4-fluorophenyl)-2-N-phenyl-4-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine
CID 143706604
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
4-(1-aminoethyl)benzenesulfonamide;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-methylsulfinyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide;methane
CID 161378381
4-[1-(2-iodoanilino)ethyl]benzenesulfonamide
CID 43773421

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 58275536) is 4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is C[C@@H](Nc1nc(On2nnc3ccccc32)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is BVYVSDOVAWIXRO-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H21FN8O3S/c1-16(17-8-12-20(13-9-17)40(29,37)38)30-27-32-23-15-14-21(18-6-10-19(28)11-7-18)31-25(23)26(33-27)39-36-24-5-3-2-4-22(24)34-35-36/h2-16H,1H3,(H2,29,37,38)(H,30,32,33)/t16-/m1/s1.
What are the key properties of 4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 556.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[4-(benzotriazol-1-yloxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 58275536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).