5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine

C28H37ClN6O4S — CID 167659446

IUPAC5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cc(C)c(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)c(CS(C)(=O)=O)c1
InChIInChI=1S/C28H37ClN6O4S/c1-18-13-24(26(39-5)15-25(18)35-11-9-20(10-12-35)34(2)3)32-28-30-16-22(29)27(33-28)31-23-8-7-21(38-4)14-19(23)17-40(6,36)37/h7-8,13-16,20H,9-12,17H2,1-6H3,(H2,30,31,32,33)
InChIKeyRSYLTONCPNRYHF-UHFFFAOYSA-N
MW589.16 g/mol
LogP5.02
Rot. Bonds10

About 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 167659446) has the molecular formula C28H37ClN6O4S and a molecular weight of 589.16 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID167659446
Molecular FormulaC28H37ClN6O4S
Molecular Weight589.16 g/mol
Exact Mass588.23
IUPAC Name5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cc(C)c(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)c(CS(C)(=O)=O)c1
InChIInChI=1S/C28H37ClN6O4S/c1-18-13-24(26(39-5)15-25(18)35-11-9-20(10-12-35)34(2)3)32-28-30-16-22(29)27(33-28)31-23-8-7-21(38-4)14-19(23)17-40(6,36)37/h7-8,13-16,20H,9-12,17H2,1-6H3,(H2,30,31,32,33)
InChIKeyRSYLTONCPNRYHF-UHFFFAOYSA-N
XLogP5.02
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.16
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
CID 165394517
N-[6-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278260
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155745153
6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170249235
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
1-(4-amino-5-methoxy-2-methylphenyl)-N,N-dimethylpiperidin-4-amine;N-(5-bromo-2-chloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-bromo-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine
CID 167638951
N-[4,5-dichloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395029
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278050
tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate
CID 160901866
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine (CID 167659446) is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3cc(C)c(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)c(CS(C)(=O)=O)c1.
What is the InChIKey of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is RSYLTONCPNRYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O4S/c1-18-13-24(26(39-5)15-25(18)35-11-9-20(10-12-35)34(2)3)32-28-30-16-22(29)27(33-28)31-23-8-7-21(38-4)14-19(23)17-40(6,36)37/h7-8,13-16,20H,9-12,17H2,1-6H3,(H2,30,31,32,33).
What are the key properties of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 589.16 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167659446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).