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

C27H37ClN8O3S — CID 142497304

IUPACN-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCC(NCCN(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C27H37ClN8O3S/c1-35(2)16-13-29-19-11-14-36(15-12-19)20-9-10-24(25(17-20)39-3)32-27-30-18-21(28)26(33-27)31-22-7-5-6-8-23(22)34-40(4,37)38/h5-10,17-19,29,34H,11-16H2,1-4H3,(H2,30,31,32,33)
InChIKeyNJEOVELELZRZAG-UHFFFAOYSA-N
MW589.17 g/mol
LogP4.12
Rot. Bonds12

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

N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 142497304) has the molecular formula C27H37ClN8O3S and a molecular weight of 589.17 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID142497304
Molecular FormulaC27H37ClN8O3S
Molecular Weight589.17 g/mol
Exact Mass588.24
IUPAC NameN-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCC(NCCN(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C27H37ClN8O3S/c1-35(2)16-13-29-19-11-14-36(15-12-19)20-9-10-24(25(17-20)39-3)32-27-30-18-21(28)26(33-27)31-22-7-5-6-8-23(22)34-40(4,37)38/h5-10,17-19,29,34H,11-16H2,1-4H3,(H2,30,31,32,33)
InChIKeyNJEOVELELZRZAG-UHFFFAOYSA-N
XLogP4.12
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.17
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
CID 167014697
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
3-[1-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]propan-1-ol
CID 146926267
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
N-[2-[[5-chloro-2-[4-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenoxy]propyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 168874515
5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155180105
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
N-[2-[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46946007

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 142497304) is N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CCC(NCCN(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is NJEOVELELZRZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN8O3S/c1-35(2)16-13-29-19-11-14-36(15-12-19)20-9-10-24(25(17-20)39-3)32-27-30-18-21(28)26(33-27)31-22-7-5-6-8-23(22)34-40(4,37)38/h5-10,17-19,29,34H,11-16H2,1-4H3,(H2,30,31,32,33).
What are the key properties of N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 589.17 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 142497304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).