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

C24H24ClF2N5O3S — CID 42870973

IUPAC6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCN1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(S(=O)(=O)c2ccc(Cl)cc2)CC3)CC1
InChIInChI=1S/C24H24ClF2N5O3S/c1-30-10-12-31(13-11-30)24-28-21-8-9-32(36(33,34)18-5-2-16(25)3-6-18)15-19(21)23(29-24)35-22-7-4-17(26)14-20(22)27/h2-7,14H,8-13,15H2,1H3
InChIKeyAGRWNMLYPLBORO-UHFFFAOYSA-N
MW536.00 g/mol
LogP3.70
Rot. Bonds5

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

6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 42870973) has the molecular formula C24H24ClF2N5O3S and a molecular weight of 536.00 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID42870973
Molecular FormulaC24H24ClF2N5O3S
Molecular Weight536.00 g/mol
Exact Mass535.13
IUPAC Name6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCN1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(S(=O)(=O)c2ccc(Cl)cc2)CC3)CC1
InChIInChI=1S/C24H24ClF2N5O3S/c1-30-10-12-31(13-11-30)24-28-21-8-9-32(36(33,34)18-5-2-16(25)3-6-18)15-19(21)23(29-24)35-22-7-4-17(26)14-20(22)27/h2-7,14H,8-13,15H2,1H3
InChIKeyAGRWNMLYPLBORO-UHFFFAOYSA-N
XLogP3.70
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.00
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 42870973) is 6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CN1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(S(=O)(=O)c2ccc(Cl)cc2)CC3)CC1.
What is the InChIKey of 6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is AGRWNMLYPLBORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O3S/c1-30-10-12-31(13-11-30)24-28-21-8-9-32(36(33,34)18-5-2-16(25)3-6-18)15-19(21)23(29-24)35-22-7-4-17(26)14-20(22)27/h2-7,14H,8-13,15H2,1H3.
What are the key properties of 6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 536.00 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 42870973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).