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

C39H50ClN5O5S — CID 155219980

IUPACtert-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
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=C[C@H](C2CC2)N(C(=O)OC(C)(C)C)[C@H](C2CC2)C1
InChIInChI=1S/C39H50ClN5O5S/c1-22(2)49-34-20-28(27-18-32(25-13-14-25)45(33(19-27)26-15-16-26)38(46)50-39(6,7)8)24(5)17-31(34)43-37-41-21-29(40)36(44-37)42-30-11-9-10-12-35(30)51(47,48)23(3)4/h9-12,17-18,20-23,25-26,32-33H,13-16,19H2,1-8H3,(H2,41,42,43,44)/t32-,33+/m1/s1
InChIKeyBYXJCZSGLDZXRS-SAIUNTKASA-N
MW736.38 g/mol
LogP9.48
Rot. Bonds11

About 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

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 (PubChem CID 155219980) has the molecular formula C39H50ClN5O5S and a molecular weight of 736.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155219980
Molecular FormulaC39H50ClN5O5S
Molecular Weight736.38 g/mol
Exact Mass735.32
IUPAC Nametert-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
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=C[C@H](C2CC2)N(C(=O)OC(C)(C)C)[C@H](C2CC2)C1
InChIInChI=1S/C39H50ClN5O5S/c1-22(2)49-34-20-28(27-18-32(25-13-14-25)45(33(19-27)26-15-16-26)38(46)50-39(6,7)8)24(5)17-31(34)43-37-41-21-29(40)36(44-37)42-30-11-9-10-12-35(30)51(47,48)23(3)4/h9-12,17-18,20-23,25-26,32-33H,13-16,19H2,1-8H3,(H2,41,42,43,44)/t32-,33+/m1/s1
InChIKeyBYXJCZSGLDZXRS-SAIUNTKASA-N
XLogP9.48
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.38
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate
CID 171094046
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dicyclopropyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134315279
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
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
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
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
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol
CID 91434764

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=C[C@H](C2CC2)N(C(=O)OC(C)(C)C)[C@H](C2CC2)C1.
What is the InChIKey of 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?
The InChIKey is BYXJCZSGLDZXRS-SAIUNTKASA-N. The full InChI is InChI=1S/C39H50ClN5O5S/c1-22(2)49-34-20-28(27-18-32(25-13-14-25)45(33(19-27)26-15-16-26)38(46)50-39(6,7)8)24(5)17-31(34)43-37-41-21-29(40)36(44-37)42-30-11-9-10-12-35(30)51(47,48)23(3)4/h9-12,17-18,20-23,25-26,32-33H,13-16,19H2,1-8H3,(H2,41,42,43,44)/t32-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 736.38 g/mol, XLogP of 9.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155219980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).