N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C24H29ClN6O3S — CID 142497251

IUPACN-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C24H29ClN6O3S/c1-31-12-10-16(11-13-31)17-8-9-21(22(14-17)34-2)28-24-26-15-18(25)23(29-24)27-19-6-4-5-7-20(19)30-35(3,32)33/h4-9,14-16,30H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyOAMFBPFNPBIRSI-UHFFFAOYSA-N
MW517.06 g/mol
LogP4.81
Rot. Bonds8

About N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 142497251) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID142497251
Molecular FormulaC24H29ClN6O3S
Molecular Weight517.06 g/mol
Exact Mass516.17
IUPAC NameN-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C24H29ClN6O3S/c1-31-12-10-16(11-13-31)17-8-9-21(22(14-17)34-2)28-24-26-15-18(25)23(29-24)27-19-6-4-5-7-20(19)30-35(3,32)33/h4-9,14-16,30H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyOAMFBPFNPBIRSI-UHFFFAOYSA-N
XLogP4.81
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 142497251) is N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is OAMFBPFNPBIRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c1-31-12-10-16(11-13-31)17-8-9-21(22(14-17)34-2)28-24-26-15-18(25)23(29-24)27-19-6-4-5-7-20(19)30-35(3,32)33/h4-9,14-16,30H,10-13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 517.06 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 142497251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).