[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol

C88H115Cl3N16O10S2 — CID 157060252

IUPAC[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCOCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C(C)CN(C)CCO.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCCNC1
InChIInChI=1S/C31H39ClN6O3.C29H40ClN5O4S.C28H36ClN5O3S/c1-20(2)41-28-18-24(22-9-11-37(4)12-10-22)21(3)17-27(28)35-31-33-19-25(32)29(36-31)34-26-8-6-5-7-23(26)30(39)38-13-15-40-16-14-38;1-18(2)39-26-15-22(21(6)17-35(7)12-13-36)20(5)14-25(26)33-29-31-16-23(30)28(34-29)32-24-10-8-9-11-27(24)40(37,38)19(3)4;1-17(2)37-25-14-21(20-9-8-12-30-15-20)19(5)13-24(25)33-28-31-16-22(29)27(34-28)32-23-10-6-7-11-26(23)38(35,36)18(3)4/h5-8,17-20,22H,9-16H2,1-4H3,(H2,33,34,35,36);8-11,14-16,18-19,21,36H,12-13,17H2,1-7H3,(H2,31,32,33,34);6-7,10-11,13-14,16-18,20,30H,8-9,12,15H2,1-5H3,(H2,31,32,33,34)
InChIKeyABGCJFPBGVOGLH-UHFFFAOYSA-N
MW1727.48 g/mol
LogP18.28
Rot. Bonds30

About [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol

[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol (PubChem CID 157060252) has the molecular formula C88H115Cl3N16O10S2 and a molecular weight of 1727.48 g/mol. Its IUPAC name is [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol.

Molecular Properties

Compound Name[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol
PubChem CID157060252
Molecular FormulaC88H115Cl3N16O10S2
Molecular Weight1727.48 g/mol
Exact Mass1724.75
IUPAC Name[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCOCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C(C)CN(C)CCO.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCCNC1
InChIInChI=1S/C31H39ClN6O3.C29H40ClN5O4S.C28H36ClN5O3S/c1-20(2)41-28-18-24(22-9-11-37(4)12-10-22)21(3)17-27(28)35-31-33-19-25(32)29(36-31)34-26-8-6-5-7-23(26)30(39)38-13-15-40-16-14-38;1-18(2)39-26-15-22(21(6)17-35(7)12-13-36)20(5)14-25(26)33-29-31-16-23(30)28(34-29)32-24-10-8-9-11-27(24)40(37,38)19(3)4;1-17(2)37-25-14-21(20-9-8-12-30-15-20)19(5)13-24(25)33-28-31-16-22(29)27(34-28)32-23-10-6-7-11-26(23)38(35,36)18(3)4/h5-8,17-20,22H,9-16H2,1-4H3,(H2,33,34,35,36);8-11,14-16,18-19,21,36H,12-13,17H2,1-7H3,(H2,31,32,33,34);6-7,10-11,13-14,16-18,20,30H,8-9,12,15H2,1-5H3,(H2,31,32,33,34)
InChIKeyABGCJFPBGVOGLH-UHFFFAOYSA-N
XLogP18.28
TPSA313.77 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001727.48
LogP ≤ 518.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol?
The IUPAC name of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol (CID 157060252) is [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol.
What is the SMILES notation for [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol?
The canonical SMILES for [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCOCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C(C)CN(C)CCO.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCCNC1.
What is the InChIKey of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol?
The InChIKey is ABGCJFPBGVOGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O3.C29H40ClN5O4S.C28H36ClN5O3S/c1-20(2)41-28-18-24(22-9-11-37(4)12-10-22)21(3)17-27(28)35-31-33-19-25(32)29(36-31)34-26-8-6-5-7-23(26)30(39)38-13-15-40-16-14-38;1-18(2)39-26-15-22(21(6)17-35(7)12-13-36)20(5)14-25(26)33-29-31-16-23(30)28(34-29)32-24-10-8-9-11-27(24)40(37,38)19(3)4;1-17(2)37-25-14-21(20-9-8-12-30-15-20)19(5)13-24(25)33-28-31-16-22(29)27(34-28)32-23-10-6-7-11-26(23)38(35,36)18(3)4/h5-8,17-20,22H,9-16H2,1-4H3,(H2,33,34,35,36);8-11,14-16,18-19,21,36H,12-13,17H2,1-7H3,(H2,31,32,33,34);6-7,10-11,13-14,16-18,20,30H,8-9,12,15H2,1-5H3,(H2,31,32,33,34).
What are the key properties of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol?
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol has a molecular weight of 1727.48 g/mol, XLogP of 18.28, 30 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;5-chloro-2-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]propyl-methylamino]ethanol is sourced from PubChem (CID 157060252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).