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

C26H26FN5O3S — CID 67161908

IUPAC4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCC(Nc1nc(OC2CCCC2)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H26FN5O3S/c1-16(17-8-12-21(13-9-17)36(28,33)34)29-26-31-23-15-14-22(18-6-10-19(27)11-7-18)30-24(23)25(32-26)35-20-4-2-3-5-20/h6-16,20H,2-5H2,1H3,(H2,28,33,34)(H,29,31,32)
InChIKeySXCAKJVRVZHONM-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.97
Rot. Bonds7

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

4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 67161908) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID67161908
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCC(Nc1nc(OC2CCCC2)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H26FN5O3S/c1-16(17-8-12-21(13-9-17)36(28,33)34)29-26-31-23-15-14-22(18-6-10-19(27)11-7-18)30-24(23)25(32-26)35-20-4-2-3-5-20/h6-16,20H,2-5H2,1H3,(H2,28,33,34)(H,29,31,32)
InChIKeySXCAKJVRVZHONM-UHFFFAOYSA-N
XLogP4.97
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 67161908) is 4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is CC(Nc1nc(OC2CCCC2)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is SXCAKJVRVZHONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-16(17-8-12-21(13-9-17)36(28,33)34)29-26-31-23-15-14-22(18-6-10-19(27)11-7-18)30-24(23)25(32-26)35-20-4-2-3-5-20/h6-16,20H,2-5H2,1H3,(H2,28,33,34)(H,29,31,32).
What are the key properties of 4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 507.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-cyclopentyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 67161908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).