N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide

C22H26ClN7O4S — CID 167455053

IUPACN-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCOCC2)c(N)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C22H26ClN7O4S/c1-33-20-12-19(30-7-9-34-10-8-30)15(24)11-18(20)27-22-25-13-14(23)21(28-22)26-16-5-3-4-6-17(16)29-35(2,31)32/h3-6,11-13,29H,7-10,24H2,1-2H3,(H2,25,26,27,28)
InChIKeyZOKDRCQALBIAIW-UHFFFAOYSA-N
MW520.02 g/mol
LogP3.42
Rot. Bonds8

About N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 167455053) has the molecular formula C22H26ClN7O4S and a molecular weight of 520.02 g/mol. Its IUPAC name is N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID167455053
Molecular FormulaC22H26ClN7O4S
Molecular Weight520.02 g/mol
Exact Mass519.15
IUPAC NameN-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCOCC2)c(N)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C22H26ClN7O4S/c1-33-20-12-19(30-7-9-34-10-8-30)15(24)11-18(20)27-22-25-13-14(23)21(28-22)26-16-5-3-4-6-17(16)29-35(2,31)32/h3-6,11-13,29H,7-10,24H2,1-2H3,(H2,25,26,27,28)
InChIKeyZOKDRCQALBIAIW-UHFFFAOYSA-N
XLogP3.42
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.02
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46946007
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-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 155755270
N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 164550586
N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 162647416
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394633
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide;N-[6-[(2,5-dichloropyrimidin-4-yl)amino]quinoxalin-5-yl]methanesulfonamide;2-methoxy-5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)aniline
CID 167670189
N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395106
N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497304
5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine
CID 167631216
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 167455053) is N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CCOCC2)c(N)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is ZOKDRCQALBIAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O4S/c1-33-20-12-19(30-7-9-34-10-8-30)15(24)11-18(20)27-22-25-13-14(23)21(28-22)26-16-5-3-4-6-17(16)29-35(2,31)32/h3-6,11-13,29H,7-10,24H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 520.02 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 167455053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).