N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C29H39ClN8O4S — CID 142497320

IUPACN-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(CCO)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C29H39ClN8O4S/c1-42-27-19-22(37-11-9-21(10-12-37)38-15-13-36(14-16-38)17-18-39)7-8-26(27)33-29-31-20-23(30)28(34-29)32-24-5-3-4-6-25(24)35-43(2,40)41/h3-8,19-21,35,39H,9-18H2,1-2H3,(H2,31,32,33,34)
InChIKeyKRXROXSPQRVKGS-UHFFFAOYSA-N
MW631.20 g/mol
LogP3.58
Rot. Bonds11

About N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 142497320) has the molecular formula C29H39ClN8O4S and a molecular weight of 631.20 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID142497320
Molecular FormulaC29H39ClN8O4S
Molecular Weight631.20 g/mol
Exact Mass630.25
IUPAC NameN-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(CCO)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C29H39ClN8O4S/c1-42-27-19-22(37-11-9-21(10-12-37)38-15-13-36(14-16-38)17-18-39)7-8-26(27)33-29-31-20-23(30)28(34-29)32-24-5-3-4-6-25(24)35-43(2,40)41/h3-8,19-21,35,39H,9-18H2,1-2H3,(H2,31,32,33,34)
InChIKeyKRXROXSPQRVKGS-UHFFFAOYSA-N
XLogP3.58
TPSA135.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.20
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 142497320) is N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CCC(N3CCN(CCO)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is KRXROXSPQRVKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O4S/c1-42-27-19-22(37-11-9-21(10-12-37)38-15-13-36(14-16-38)17-18-39)7-8-26(27)33-29-31-20-23(30)28(34-29)32-24-5-3-4-6-25(24)35-43(2,40)41/h3-8,19-21,35,39H,9-18H2,1-2H3,(H2,31,32,33,34).
What are the key properties of N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 631.20 g/mol, XLogP of 3.58, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 142497320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).