1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide

C90H118Cl3N23O12S3 — CID 161130670

IUPAC1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(C)(C)C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)CC#N)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C31H42ClN7O4S.C30H41ClN8O4S.C29H35ClN8O4S/c1-18(2)44(41,42)28-25(17-38(7)37-28)34-27-23(32)16-33-30(36-27)35-24-14-19(3)22(15-26(24)43-21-8-9-21)20-10-12-39(13-11-20)29(40)31(4,5)6;1-17(2)33-30(40)39-11-9-20(10-12-39)22-14-26(43-21-7-8-21)24(13-19(22)5)35-29-32-15-23(31)27(36-29)34-25-16-38(6)37-28(25)44(41,42)18(3)4;1-17(2)43(40,41)28-24(16-37(4)36-28)33-27-22(30)15-32-29(35-27)34-23-13-18(3)21(14-25(23)42-20-5-6-20)19-8-11-38(12-9-19)26(39)7-10-31/h14-18,20-21H,8-13H2,1-7H3,(H2,33,34,35,36);13-18,20-21H,7-12H2,1-6H3,(H,33,40)(H2,32,34,35,36);13-17,19-20H,5-9,11-12H2,1-4H3,(H2,32,33,34,35)
InChIKeyUMDGBZHYLUKANF-UHFFFAOYSA-N
MW1916.64 g/mol
LogP16.82
Rot. Bonds29

About 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide

1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 161130670) has the molecular formula C90H118Cl3N23O12S3 and a molecular weight of 1916.64 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID161130670
Molecular FormulaC90H118Cl3N23O12S3
Molecular Weight1916.64 g/mol
Exact Mass1913.76
IUPAC Name1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(C)(C)C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)CC#N)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C31H42ClN7O4S.C30H41ClN8O4S.C29H35ClN8O4S/c1-18(2)44(41,42)28-25(17-38(7)37-28)34-27-23(32)16-33-30(36-27)35-24-14-19(3)22(15-26(24)43-21-8-9-21)20-10-12-39(13-11-20)29(40)31(4,5)6;1-17(2)33-30(40)39-11-9-20(10-12-39)22-14-26(43-21-7-8-21)24(13-19(22)5)35-29-32-15-23(31)27(36-29)34-25-16-38(6)37-28(25)44(41,42)18(3)4;1-17(2)43(40,41)28-24(16-37(4)36-28)33-27-22(30)15-32-29(35-27)34-23-13-18(3)21(14-25(23)42-20-5-6-20)19-8-11-38(12-9-19)26(39)7-10-31/h14-18,20-21H,8-13H2,1-7H3,(H2,33,34,35,36);13-18,20-21H,7-12H2,1-6H3,(H,33,40)(H2,32,34,35,36);13-17,19-20H,5-9,11-12H2,1-4H3,(H2,32,33,34,35)
InChIKeyUMDGBZHYLUKANF-UHFFFAOYSA-N
XLogP16.82
TPSA429.84 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001916.64
LogP ≤ 516.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Analyze 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide with MolForge

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Related Compounds

5-Chloro-N~2~-{5-Methyl-4-(1-Methylpiperidin-4-Yl)-2-[(Propan-2-Yl)oxy]phenyl}-N~4~-{1-Methyl-3-[(Propan-2-Yl)sulfonyl]-1h-Pyrazol-4-Yl}pyrimidine-2,4-Diamine
CID 118988436
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 122185893
5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549502
5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549503
5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549504
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549505
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549506
1-[4-[4-[4-[[5-Chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]piperazin-1-yl]ethanone
CID 118549507
5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549511
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
CID 118549544
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 118549545
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549558

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide (CID 161130670) is 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(C)(C)C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)CC#N)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)NC(C)C)CC1.
What is the InChIKey of 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is UMDGBZHYLUKANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN7O4S.C30H41ClN8O4S.C29H35ClN8O4S/c1-18(2)44(41,42)28-25(17-38(7)37-28)34-27-23(32)16-33-30(36-27)35-24-14-19(3)22(15-26(24)43-21-8-9-21)20-10-12-39(13-11-20)29(40)31(4,5)6;1-17(2)33-30(40)39-11-9-20(10-12-39)22-14-26(43-21-7-8-21)24(13-19(22)5)35-29-32-15-23(31)27(36-29)34-25-16-38(6)37-28(25)44(41,42)18(3)4;1-17(2)43(40,41)28-24(16-37(4)36-28)33-27-22(30)15-32-29(35-27)34-23-13-18(3)21(14-25(23)42-20-5-6-20)19-8-11-38(12-9-19)26(39)7-10-31/h14-18,20-21H,8-13H2,1-7H3,(H2,33,34,35,36);13-18,20-21H,7-12H2,1-6H3,(H,33,40)(H2,32,34,35,36);13-17,19-20H,5-9,11-12H2,1-4H3,(H2,32,33,34,35).
What are the key properties of 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide?
1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 1916.64 g/mol, XLogP of 16.82, 29 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;3-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 161130670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).