5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide

C86H111Cl4N21O12S4 — CID 157219234

IUPAC5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1=C(Cl)CN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NC(=O)C2CC2)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C31H40ClN7O4S.C28H38ClN7O5S2.C27H33Cl2N7O3S/c1-17(2)44(41,42)30-26(16-39(4)38-30)35-28-24(32)15-33-31(37-28)36-25-13-18(3)23(14-27(25)43-22-11-12-22)19-7-9-21(10-8-19)34-29(40)20-5-6-20;1-16(2)43(39,40)27-24(15-36(4)34-27)31-26-22(29)14-30-28(33-26)32-23-12-17(3)21(13-25(23)41-20-10-11-20)18-6-8-19(9-7-18)35-42(5,37)38;1-15(2)40(37,38)26-23(14-36(5)34-26)31-25-20(28)12-30-27(33-25)32-22-10-16(3)19(11-24(22)39-17-6-7-17)18-8-9-35(4)13-21(18)29/h13-17,19-22H,5-12H2,1-4H3,(H,34,40)(H2,33,35,36,37);12-16,18-20,35H,6-11H2,1-5H3,(H2,30,31,32,33);10-12,14-15,17H,6-9,13H2,1-5H3,(H2,30,31,32,33)
InChIKeyASUBCKKYFKABLI-UHFFFAOYSA-N
MW1901.05 g/mol
LogP16.56
Rot. Bonds31

About 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide

5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide (PubChem CID 157219234) has the molecular formula C86H111Cl4N21O12S4 and a molecular weight of 1901.05 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound Name5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide
PubChem CID157219234
Molecular FormulaC86H111Cl4N21O12S4
Molecular Weight1901.05 g/mol
Exact Mass1897.64
IUPAC Name5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1=C(Cl)CN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NC(=O)C2CC2)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C31H40ClN7O4S.C28H38ClN7O5S2.C27H33Cl2N7O3S/c1-17(2)44(41,42)30-26(16-39(4)38-30)35-28-24(32)15-33-31(37-28)36-25-13-18(3)23(14-27(25)43-22-11-12-22)19-7-9-21(10-8-19)34-29(40)20-5-6-20;1-16(2)43(39,40)27-24(15-36(4)34-27)31-26-22(29)14-30-28(33-26)32-23-12-17(3)21(13-25(23)41-20-10-11-20)18-6-8-19(9-7-18)35-42(5,37)38;1-15(2)40(37,38)26-23(14-36(5)34-26)31-25-20(28)12-30-27(33-25)32-22-10-16(3)19(11-24(22)39-17-6-7-17)18-8-9-35(4)13-21(18)29/h13-17,19-22H,5-12H2,1-4H3,(H,34,40)(H2,33,35,36,37);12-16,18-20,35H,6-11H2,1-5H3,(H2,30,31,32,33);10-12,14-15,17H,6-9,13H2,1-5H3,(H2,30,31,32,33)
InChIKeyASUBCKKYFKABLI-UHFFFAOYSA-N
XLogP16.56
TPSA411.60 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001901.05
LogP ≤ 516.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Analyze 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide?
The IUPAC name of 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide (CID 157219234) is 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1=C(Cl)CN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NC(=O)C2CC2)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NS(C)(=O)=O)CC1.
What is the InChIKey of 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide?
The InChIKey is ASUBCKKYFKABLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O4S.C28H38ClN7O5S2.C27H33Cl2N7O3S/c1-17(2)44(41,42)30-26(16-39(4)38-30)35-28-24(32)15-33-31(37-28)36-25-13-18(3)23(14-27(25)43-22-11-12-22)19-7-9-21(10-8-19)34-29(40)20-5-6-20;1-16(2)43(39,40)27-24(15-36(4)34-27)31-26-22(29)14-30-28(33-26)32-23-12-17(3)21(13-25(23)41-20-10-11-20)18-6-8-19(9-7-18)35-42(5,37)38;1-15(2)40(37,38)26-23(14-36(5)34-26)31-25-20(28)12-30-27(33-25)32-22-10-16(3)19(11-24(22)39-17-6-7-17)18-8-9-35(4)13-21(18)29/h13-17,19-22H,5-12H2,1-4H3,(H,34,40)(H2,33,35,36,37);12-16,18-20,35H,6-11H2,1-5H3,(H2,30,31,32,33);10-12,14-15,17H,6-9,13H2,1-5H3,(H2,30,31,32,33).
What are the key properties of 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide?
5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide has a molecular weight of 1901.05 g/mol, XLogP of 16.56, 31 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 157219234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).