6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide

C31H37N5O6S — CID 71610705

IUPAC6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide
SMILESCCCCOc1cc2c(Nc3cc(CO)cc(C4CCCC4)c3)c(S(N)(=O)=O)cnc2cc1-c1cnc(OC)nc1OC
InChIInChI=1S/C31H37N5O6S/c1-4-5-10-42-27-15-24-26(14-23(27)25-16-34-31(41-3)36-30(25)40-2)33-17-28(43(32,38)39)29(24)35-22-12-19(18-37)11-21(13-22)20-8-6-7-9-20/h11-17,20,37H,4-10,18H2,1-3H3,(H,33,35)(H2,32,38,39)
InChIKeyYJTVODMVNKQGSU-UHFFFAOYSA-N
MW607.73 g/mol
LogP5.43
Rot. Bonds12

About 6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide

6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide (PubChem CID 71610705) has the molecular formula C31H37N5O6S and a molecular weight of 607.73 g/mol. Its IUPAC name is 6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide.

Molecular Properties

Compound Name6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide
PubChem CID71610705
Molecular FormulaC31H37N5O6S
Molecular Weight607.73 g/mol
Exact Mass607.25
IUPAC Name6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide
SMILESCCCCOc1cc2c(Nc3cc(CO)cc(C4CCCC4)c3)c(S(N)(=O)=O)cnc2cc1-c1cnc(OC)nc1OC
InChIInChI=1S/C31H37N5O6S/c1-4-5-10-42-27-15-24-26(14-23(27)25-16-34-31(41-3)36-30(25)40-2)33-17-28(43(32,38)39)29(24)35-22-12-19(18-37)11-21(13-22)20-8-6-7-9-20/h11-17,20,37H,4-10,18H2,1-3H3,(H,33,35)(H2,32,38,39)
InChIKeyYJTVODMVNKQGSU-UHFFFAOYSA-N
XLogP5.43
TPSA158.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide?
The IUPAC name of 6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide (CID 71610705) is 6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide.
What is the SMILES notation for 6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide?
The canonical SMILES for 6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide is CCCCOc1cc2c(Nc3cc(CO)cc(C4CCCC4)c3)c(S(N)(=O)=O)cnc2cc1-c1cnc(OC)nc1OC.
What is the InChIKey of 6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide?
The InChIKey is YJTVODMVNKQGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6S/c1-4-5-10-42-27-15-24-26(14-23(27)25-16-34-31(41-3)36-30(25)40-2)33-17-28(43(32,38)39)29(24)35-22-12-19(18-37)11-21(13-22)20-8-6-7-9-20/h11-17,20,37H,4-10,18H2,1-3H3,(H,33,35)(H2,32,38,39).
What are the key properties of 6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide?
6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide has a molecular weight of 607.73 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-4-[3-cyclopentyl-5-(hydroxymethyl)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide is sourced from PubChem (CID 71610705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).