N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide

C25H29ClN6O4S — CID 142497263

IUPACN-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C25H29ClN6O4S/c1-16(33)32-12-10-17(11-13-32)18-8-9-22(23(14-18)36-2)29-25-27-15-19(26)24(30-25)28-20-6-4-5-7-21(20)31-37(3,34)35/h4-9,14-15,17,31H,10-13H2,1-3H3,(H2,27,28,29,30)
InChIKeyGFXBLHRLLKARCC-UHFFFAOYSA-N
MW545.07 g/mol
LogP4.72
Rot. Bonds8

About N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 142497263) has the molecular formula C25H29ClN6O4S and a molecular weight of 545.07 g/mol. Its IUPAC name is N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID142497263
Molecular FormulaC25H29ClN6O4S
Molecular Weight545.07 g/mol
Exact Mass544.17
IUPAC NameN-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C25H29ClN6O4S/c1-16(33)32-12-10-17(11-13-32)18-8-9-22(23(14-18)36-2)29-25-27-15-19(26)24(30-25)28-20-6-4-5-7-21(20)31-37(3,34)35/h4-9,14-15,17,31H,10-13H2,1-3H3,(H2,27,28,29,30)
InChIKeyGFXBLHRLLKARCC-UHFFFAOYSA-N
XLogP4.72
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.07
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 142497263) is N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is GFXBLHRLLKARCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4S/c1-16(33)32-12-10-17(11-13-32)18-8-9-22(23(14-18)36-2)29-25-27-15-19(26)24(30-25)28-20-6-4-5-7-21(20)31-37(3,34)35/h4-9,14-15,17,31H,10-13H2,1-3H3,(H2,27,28,29,30).
What are the key properties of N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 545.07 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 142497263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).