4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C23H22N6O3S — CID 69319698

IUPAC4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
SMILESNc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(OC4CC4)c3n2)cc1
InChIInChI=1S/C23H22N6O3S/c24-16-5-3-15(4-6-16)19-11-12-20-21(27-19)22(32-17-7-8-17)29-23(28-20)26-13-14-1-9-18(10-2-14)33(25,30)31/h1-6,9-12,17H,7-8,13,24H2,(H2,25,30,31)(H,26,28,29)
InChIKeyMLPBWTLZQUGVKY-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.07
Rot. Bonds7

About 4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 69319698) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
PubChem CID69319698
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
SMILESNc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(OC4CC4)c3n2)cc1
InChIInChI=1S/C23H22N6O3S/c24-16-5-3-15(4-6-16)19-11-12-20-21(27-19)22(32-17-7-8-17)29-23(28-20)26-13-14-1-9-18(10-2-14)33(25,30)31/h1-6,9-12,17H,7-8,13,24H2,(H2,25,30,31)(H,26,28,29)
InChIKeyMLPBWTLZQUGVKY-UHFFFAOYSA-N
XLogP3.07
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 69319698) is 4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is Nc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(OC4CC4)c3n2)cc1.
What is the InChIKey of 4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is MLPBWTLZQUGVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c24-16-5-3-15(4-6-16)19-11-12-20-21(27-19)22(32-17-7-8-17)29-23(28-20)26-13-14-1-9-18(10-2-14)33(25,30)31/h1-6,9-12,17H,7-8,13,24H2,(H2,25,30,31)(H,26,28,29).
What are the key properties of 4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 462.54 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 69319698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).