N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide

C30H40ClN7O5S — CID 165394520

IUPACN-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
SMILESCCc1cc(Nc2ncc(Cl)c(Nc3cccc(OC)c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C30H40ClN7O5S/c1-5-20-17-24(27(42-3)18-25(20)38-11-9-21(10-12-38)37-13-15-43-16-14-37)34-30-32-19-22(31)29(35-30)33-23-7-6-8-26(41-2)28(23)36-44(4,39)40/h6-8,17-19,21,36H,5,9-16H2,1-4H3,(H2,32,33,34,35)
InChIKeyOXBFIAXPZDJFJC-UHFFFAOYSA-N
MW646.21 g/mol
LogP4.87
Rot. Bonds11

About N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide

N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide (PubChem CID 165394520) has the molecular formula C30H40ClN7O5S and a molecular weight of 646.21 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
PubChem CID165394520
Molecular FormulaC30H40ClN7O5S
Molecular Weight646.21 g/mol
Exact Mass645.25
IUPAC NameN-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
SMILESCCc1cc(Nc2ncc(Cl)c(Nc3cccc(OC)c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C30H40ClN7O5S/c1-5-20-17-24(27(42-3)18-25(20)38-11-9-21(10-12-38)37-13-15-43-16-14-37)34-30-32-19-22(31)29(35-30)33-23-7-6-8-26(41-2)28(23)36-44(4,39)40/h6-8,17-19,21,36H,5,9-16H2,1-4H3,(H2,32,33,34,35)
InChIKeyOXBFIAXPZDJFJC-UHFFFAOYSA-N
XLogP4.87
TPSA130.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide with MolForge

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Related Compounds

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
5-chloro-4-N-[3,4-dimethoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 167607238
N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 164871089
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-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 171491618
N-[6-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394497
N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394699
N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394712
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-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
CID 169278204

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
The IUPAC name of 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) is N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide is CCc1cc(Nc2ncc(Cl)c(Nc3cccc(OC)c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
The InChIKey is OXBFIAXPZDJFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O5S/c1-5-20-17-24(27(42-3)18-25(20)38-11-9-21(10-12-38)37-13-15-43-16-14-37)34-30-32-19-22(31)29(35-30)33-23-7-6-8-26(41-2)28(23)36-44(4,39)40/h6-8,17-19,21,36H,5,9-16H2,1-4H3,(H2,32,33,34,35).
What are the key properties of N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide has a molecular weight of 646.21 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 165394520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).