5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C32H42ClN5O3S — CID 138678675

IUPAC5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC[C@H]1CC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)=C[C@H](CC)N1
InChIInChI=1S/C32H42ClN5O3S/c1-8-23-15-22(16-24(9-2)35-23)25-17-29(41-19(3)4)28(14-21(25)7)37-32-34-18-26(33)31(38-32)36-27-12-10-11-13-30(27)42(39,40)20(5)6/h10-15,17-20,23-24,35H,8-9,16H2,1-7H3,(H2,34,36,37,38)/t23-,24-/m0/s1
InChIKeyMEADTBIAKHZGML-ZEQRLZLVSA-N
MW612.24 g/mol
LogP7.83
Rot. Bonds11

About 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 138678675) has the molecular formula C32H42ClN5O3S and a molecular weight of 612.24 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID138678675
Molecular FormulaC32H42ClN5O3S
Molecular Weight612.24 g/mol
Exact Mass611.27
IUPAC Name5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC[C@H]1CC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)=C[C@H](CC)N1
InChIInChI=1S/C32H42ClN5O3S/c1-8-23-15-22(16-24(9-2)35-23)25-17-29(41-19(3)4)28(14-21(25)7)37-32-34-18-26(33)31(38-32)36-27-12-10-11-13-30(27)42(39,40)20(5)6/h10-15,17-20,23-24,35H,8-9,16H2,1-7H3,(H2,34,36,37,38)/t23-,24-/m0/s1
InChIKeyMEADTBIAKHZGML-ZEQRLZLVSA-N
XLogP7.83
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.24
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-chloro-2-N-[4-[(2S,6S)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 138678723
5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 130443433
5-chloro-2-N-[4-[(2R)-2,6-di(cyclobutyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 138712333
tert-butyl (2S,6S)-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-2,6-dicyclopropyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155219980
2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]acetaldehyde
CID 87673119
5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58374574
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
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
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol
CID 59764380
ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate
CID 59764426
2-N-[4-(1-amino-2-methylpropan-2-yl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449966

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 138678675) is 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC[C@H]1CC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)=C[C@H](CC)N1.
What is the InChIKey of 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is MEADTBIAKHZGML-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H42ClN5O3S/c1-8-23-15-22(16-24(9-2)35-23)25-17-29(41-19(3)4)28(14-21(25)7)37-32-34-18-26(33)31(38-32)36-27-12-10-11-13-30(27)42(39,40)20(5)6/h10-15,17-20,23-24,35H,8-9,16H2,1-7H3,(H2,34,36,37,38)/t23-,24-/m0/s1.
What are the key properties of 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 612.24 g/mol, XLogP of 7.83, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 138678675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).