6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C24H25ClFN5O3S — CID 42871004

IUPAC6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCN1CCN(c2nc3c(c(Oc4ccccc4F)n2)CN(S(=O)(=O)c2cccc(Cl)c2)CC3)CC1
InChIInChI=1S/C24H25ClFN5O3S/c1-29-11-13-30(14-12-29)24-27-21-9-10-31(35(32,33)18-6-4-5-17(25)15-18)16-19(21)23(28-24)34-22-8-3-2-7-20(22)26/h2-8,15H,9-14,16H2,1H3
InChIKeyGCLOZJYPIQPUIU-UHFFFAOYSA-N
MW518.01 g/mol
LogP3.56
Rot. Bonds5

About 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 42871004) has the molecular formula C24H25ClFN5O3S and a molecular weight of 518.01 g/mol. Its IUPAC name is 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID42871004
Molecular FormulaC24H25ClFN5O3S
Molecular Weight518.01 g/mol
Exact Mass517.14
IUPAC Name6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCN1CCN(c2nc3c(c(Oc4ccccc4F)n2)CN(S(=O)(=O)c2cccc(Cl)c2)CC3)CC1
InChIInChI=1S/C24H25ClFN5O3S/c1-29-11-13-30(14-12-29)24-27-21-9-10-31(35(32,33)18-6-4-5-17(25)15-18)16-19(21)23(28-24)34-22-8-3-2-7-20(22)26/h2-8,15H,9-14,16H2,1H3
InChIKeyGCLOZJYPIQPUIU-UHFFFAOYSA-N
XLogP3.56
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072918
6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42870973
4-(2-fluorophenoxy)-6-(3-methylphenyl)sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072914
4-[6-(3-chlorophenyl)sulfonyl-4-(2-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072808
6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072899
(2,4-difluorophenyl)-[4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073764
4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072812
6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072787
6-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46050786
(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073649
6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46072921
1-[4-(2-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylethanone
CID 42871146

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 42871004) is 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CN1CCN(c2nc3c(c(Oc4ccccc4F)n2)CN(S(=O)(=O)c2cccc(Cl)c2)CC3)CC1.
What is the InChIKey of 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is GCLOZJYPIQPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3S/c1-29-11-13-30(14-12-29)24-27-21-9-10-31(35(32,33)18-6-4-5-17(25)15-18)16-19(21)23(28-24)34-22-8-3-2-7-20(22)26/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 518.01 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 42871004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).