5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine

C25H31ClN6O3S — CID 135320645

IUPAC5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H31ClN6O3S/c1-15(2)36(33,34)24-20(6-5-9-28-24)30-23-19(26)14-29-25(32-23)31-21-12-16(3)18(13-22(21)35-4)17-7-10-27-11-8-17/h5-6,9,12-15,17,27H,7-8,10-11H2,1-4H3,(H2,29,30,31,32)
InChIKeyXTHXRRRPPLYHCD-UHFFFAOYSA-N
MW531.08 g/mol
LogP4.98
Rot. Bonds8

About 5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine

5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 135320645) has the molecular formula C25H31ClN6O3S and a molecular weight of 531.08 g/mol. Its IUPAC name is 5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
PubChem CID135320645
Molecular FormulaC25H31ClN6O3S
Molecular Weight531.08 g/mol
Exact Mass530.19
IUPAC Name5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H31ClN6O3S/c1-15(2)36(33,34)24-20(6-5-9-28-24)30-23-19(26)14-29-25(32-23)31-21-12-16(3)18(13-22(21)35-4)17-7-10-27-11-8-17/h5-6,9,12-15,17,27H,7-8,10-11H2,1-4H3,(H2,29,30,31,32)
InChIKeyXTHXRRRPPLYHCD-UHFFFAOYSA-N
XLogP4.98
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.08
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176671649
5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(6-propan-2-ylsulfonylcyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine
CID 146656866
3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 135320634
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 71764055
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 127034224
5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 130374880
5-chloro-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-2-phenylpyrimidin-4-amine
CID 167312393
5-chloro-2-N-(6-methoxy-2-piperidin-4-yl-1,2,3,4-tetrahydroquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048521
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride
CID 162229497
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine (CID 135320645) is 5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine is COc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is XTHXRRRPPLYHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3S/c1-15(2)36(33,34)24-20(6-5-9-28-24)30-23-19(26)14-29-25(32-23)31-21-12-16(3)18(13-22(21)35-4)17-7-10-27-11-8-17/h5-6,9,12-15,17,27H,7-8,10-11H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 531.08 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 135320645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).