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

C32H43ClN6O6S — CID 167607238

IUPAC5-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
SMILESCCc1cc(Nc2ncc(Cl)c(Nc3ccc(OC)c(OC)c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C32H43ClN6O6S/c1-6-21-17-26(29(43-3)18-27(21)39-11-9-22(10-12-39)38-13-15-45-16-14-38)36-32-34-19-24(33)31(37-32)35-25-7-8-28(42-2)30(44-4)23(25)20-46(5,40)41/h7-8,17-19,22H,6,9-16,20H2,1-5H3,(H2,34,35,36,37)
InChIKeyKNVBTWSYAOABJS-UHFFFAOYSA-N
MW675.25 g/mol
LogP5.05
Rot. Bonds12

About 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

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 (PubChem CID 167607238) has the molecular formula C32H43ClN6O6S and a molecular weight of 675.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID167607238
Molecular FormulaC32H43ClN6O6S
Molecular Weight675.25 g/mol
Exact Mass674.27
IUPAC Name5-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
SMILESCCc1cc(Nc2ncc(Cl)c(Nc3ccc(OC)c(OC)c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C32H43ClN6O6S/c1-6-21-17-26(29(43-3)18-27(21)39-11-9-22(10-12-39)38-13-15-45-16-14-38)36-32-34-19-24(33)31(37-32)35-25-7-8-28(42-2)30(44-4)23(25)20-46(5,40)41/h7-8,17-19,22H,6,9-16,20H2,1-5H3,(H2,34,35,36,37)
InChIKeyKNVBTWSYAOABJS-UHFFFAOYSA-N
XLogP5.05
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.25
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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
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
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
5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167682792
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-[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
5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline
CID 167571716
5-chloro-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167706400
5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 165395030
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-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide
CID 171491619
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(Nc2ncc(Cl)c(Nc3ccc(OC)c(OC)c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 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?
The InChIKey is KNVBTWSYAOABJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O6S/c1-6-21-17-26(29(43-3)18-27(21)39-11-9-22(10-12-39)38-13-15-45-16-14-38)36-32-34-19-24(33)31(37-32)35-25-7-8-28(42-2)30(44-4)23(25)20-46(5,40)41/h7-8,17-19,22H,6,9-16,20H2,1-5H3,(H2,34,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 675.25 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167607238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).