N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide

C23H28ClN7O4S — CID 165394559

IUPACN-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2cccc(OC)c2NS(C)(=O)=O)n1
InChIInChI=1S/C23H28ClN7O4S/c1-34-19-6-4-5-18(21(19)30-36(3,32)33)27-22-16(24)14-26-23(29-22)28-17-8-7-15(13-20(17)35-2)31-11-9-25-10-12-31/h4-8,13-14,25,30H,9-12H2,1-3H3,(H2,26,27,28,29)
InChIKeyGCUDQFPKXLPKLU-UHFFFAOYSA-N
MW534.04 g/mol
LogP3.42
Rot. Bonds9

About N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide

N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide (PubChem CID 165394559) has the molecular formula C23H28ClN7O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
PubChem CID165394559
Molecular FormulaC23H28ClN7O4S
Molecular Weight534.04 g/mol
Exact Mass533.16
IUPAC NameN-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2cccc(OC)c2NS(C)(=O)=O)n1
InChIInChI=1S/C23H28ClN7O4S/c1-34-19-6-4-5-18(21(19)30-36(3,32)33)27-22-16(24)14-26-23(29-22)28-17-8-7-15(13-20(17)35-2)31-11-9-25-10-12-31/h4-8,13-14,25,30H,9-12H2,1-3H3,(H2,26,27,28,29)
InChIKeyGCUDQFPKXLPKLU-UHFFFAOYSA-N
XLogP3.42
TPSA129.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497304
N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394520
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
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
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
[2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium
CID 129110471
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide (CID 165394559) is N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide is COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2cccc(OC)c2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
The InChIKey is GCUDQFPKXLPKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O4S/c1-34-19-6-4-5-18(21(19)30-36(3,32)33)27-22-16(24)14-26-23(29-22)28-17-8-7-15(13-20(17)35-2)31-11-9-25-10-12-31/h4-8,13-14,25,30H,9-12H2,1-3H3,(H2,26,27,28,29).
What are the key properties of N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide has a molecular weight of 534.04 g/mol, XLogP of 3.42, 9 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-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 165394559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).