5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol

C92H116Cl3N17O10S3 — CID 158042719

IUPAC5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1ccc(N2CCN(C)CC2)nc1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCO)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC2CCC2)cc1C1CCNCC1
InChIInChI=1S/C33H40ClN7O3S.C30H40ClN5O4S.C29H36ClN5O3S/c1-21(2)44-29-18-25(24-11-12-31(35-19-24)41-15-13-40(6)14-16-41)23(5)17-28(29)38-33-36-20-26(34)32(39-33)37-27-9-7-8-10-30(27)45(42,43)22(3)4;1-19(2)40-27-17-23(22-10-12-36(13-11-22)14-15-37)21(5)16-26(27)34-30-32-18-24(31)29(35-30)33-25-8-6-7-9-28(25)41(38,39)20(3)4;1-18(2)39(36,37)27-10-5-4-9-24(27)33-28-23(30)17-32-29(35-28)34-25-15-19(3)22(20-11-13-31-14-12-20)16-26(25)38-21-7-6-8-21/h7-12,17-22H,13-16H2,1-6H3,(H2,36,37,38,39);6-9,16-20,22,37H,10-15H2,1-5H3,(H2,32,33,34,35);4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35)
InChIKeyFINVATIUXPFWGP-UHFFFAOYSA-N
MW1822.61 g/mol
LogP19.28
Rot. Bonds30

About 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol

5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol (PubChem CID 158042719) has the molecular formula C92H116Cl3N17O10S3 and a molecular weight of 1822.61 g/mol. Its IUPAC name is 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol
PubChem CID158042719
Molecular FormulaC92H116Cl3N17O10S3
Molecular Weight1822.61 g/mol
Exact Mass1819.73
IUPAC Name5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1ccc(N2CCN(C)CC2)nc1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCO)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC2CCC2)cc1C1CCNCC1
InChIInChI=1S/C33H40ClN7O3S.C30H40ClN5O4S.C29H36ClN5O3S/c1-21(2)44-29-18-25(24-11-12-31(35-19-24)41-15-13-40(6)14-16-41)23(5)17-28(29)38-33-36-20-26(34)32(39-33)37-27-9-7-8-10-30(27)45(42,43)22(3)4;1-19(2)40-27-17-23(22-10-12-36(13-11-22)14-15-37)21(5)16-26(27)34-30-32-18-24(31)29(35-30)33-25-8-6-7-9-28(25)41(38,39)20(3)4;1-18(2)39(36,37)27-10-5-4-9-24(27)33-28-23(30)17-32-29(35-28)34-25-15-19(3)22(20-11-13-31-14-12-20)16-26(25)38-21-7-6-8-21/h7-12,17-22H,13-16H2,1-6H3,(H2,36,37,38,39);6-9,16-20,22,37H,10-15H2,1-5H3,(H2,32,33,34,35);4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35)
InChIKeyFINVATIUXPFWGP-UHFFFAOYSA-N
XLogP19.28
TPSA334.50 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001822.61
LogP ≤ 519.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

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-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)
CID 161065506
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-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-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 25159617
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
11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide
CID 166735104
5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176671649
2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]ethyl methanesulfonate
CID 171490861
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
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
4-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171094069

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol?
The IUPAC name of 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol (CID 158042719) is 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol?
The canonical SMILES for 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1ccc(N2CCN(C)CC2)nc1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCO)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC2CCC2)cc1C1CCNCC1.
What is the InChIKey of 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol?
The InChIKey is FINVATIUXPFWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O3S.C30H40ClN5O4S.C29H36ClN5O3S/c1-21(2)44-29-18-25(24-11-12-31(35-19-24)41-15-13-40(6)14-16-41)23(5)17-28(29)38-33-36-20-26(34)32(39-33)37-27-9-7-8-10-30(27)45(42,43)22(3)4;1-19(2)40-27-17-23(22-10-12-36(13-11-22)14-15-37)21(5)16-26(27)34-30-32-18-24(31)29(35-30)33-25-8-6-7-9-28(25)41(38,39)20(3)4;1-18(2)39(36,37)27-10-5-4-9-24(27)33-28-23(30)17-32-29(35-28)34-25-15-19(3)22(20-11-13-31-14-12-20)16-26(25)38-21-7-6-8-21/h7-12,17-22H,13-16H2,1-6H3,(H2,36,37,38,39);6-9,16-20,22,37H,10-15H2,1-5H3,(H2,32,33,34,35);4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol?
5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol has a molecular weight of 1822.61 g/mol, XLogP of 19.28, 30 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 158042719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).