[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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone

C88H111Cl3F3N21O12S3 — CID 159629612

IUPAC[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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(C)C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(F)(F)F)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C30H38ClN7O4S.C30H40ClN7O4S.C28H33ClF3N7O4S/c1-17(2)43(40,41)28-25(16-37(4)36-28)33-27-23(31)15-32-30(35-27)34-24-13-18(3)22(14-26(24)42-21-7-8-21)19-9-11-38(12-10-19)29(39)20-5-6-20;1-17(2)29(39)38-11-9-20(10-12-38)22-14-26(42-21-7-8-21)24(13-19(22)5)34-30-32-15-23(31)27(35-30)33-25-16-37(6)36-28(25)43(40,41)18(3)4;1-15(2)44(41,42)25-22(14-38(4)37-25)34-24-20(29)13-33-27(36-24)35-21-11-16(3)19(12-23(21)43-18-5-6-18)17-7-9-39(10-8-17)26(40)28(30,31)32/h13-17,19-21H,5-12H2,1-4H3,(H2,32,33,34,35);13-18,20-21H,7-12H2,1-6H3,(H2,32,33,34,35);11-15,17-18H,5-10H2,1-4H3,(H2,33,34,35,36)
InChIKeyMOYIRRNCZOHSDK-UHFFFAOYSA-N
MW1914.54 g/mol
LogP16.89
Rot. Bonds29

About [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone

[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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone (PubChem CID 159629612) has the molecular formula C88H111Cl3F3N21O12S3 and a molecular weight of 1914.54 g/mol. Its IUPAC name is [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name[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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone
PubChem CID159629612
Molecular FormulaC88H111Cl3F3N21O12S3
Molecular Weight1914.54 g/mol
Exact Mass1911.69
IUPAC Name[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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(C)C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(F)(F)F)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C30H38ClN7O4S.C30H40ClN7O4S.C28H33ClF3N7O4S/c1-17(2)43(40,41)28-25(16-37(4)36-28)33-27-23(31)15-32-30(35-27)34-24-13-18(3)22(14-26(24)42-21-7-8-21)19-9-11-38(12-10-19)29(39)20-5-6-20;1-17(2)29(39)38-11-9-20(10-12-38)22-14-26(42-21-7-8-21)24(13-19(22)5)34-30-32-15-23(31)27(35-30)33-25-16-37(6)36-28(25)43(40,41)18(3)4;1-15(2)44(41,42)25-22(14-38(4)37-25)34-24-20(29)13-33-27(36-24)35-21-11-16(3)19(12-23(21)43-18-5-6-18)17-7-9-39(10-8-17)26(40)28(30,31)32/h13-17,19-21H,5-12H2,1-4H3,(H2,32,33,34,35);13-18,20-21H,7-12H2,1-6H3,(H2,32,33,34,35);11-15,17-18H,5-10H2,1-4H3,(H2,33,34,35,36)
InChIKeyMOYIRRNCZOHSDK-UHFFFAOYSA-N
XLogP16.89
TPSA394.02 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001914.54
LogP ≤ 516.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone?
The IUPAC name of [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone (CID 159629612) is [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone.
What is the SMILES notation for [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone?
The canonical SMILES for [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(C)C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(F)(F)F)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone?
The InChIKey is MOYIRRNCZOHSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O4S.C30H40ClN7O4S.C28H33ClF3N7O4S/c1-17(2)43(40,41)28-25(16-37(4)36-28)33-27-23(31)15-32-30(35-27)34-24-13-18(3)22(14-26(24)42-21-7-8-21)19-9-11-38(12-10-19)29(39)20-5-6-20;1-17(2)29(39)38-11-9-20(10-12-38)22-14-26(42-21-7-8-21)24(13-19(22)5)34-30-32-15-23(31)27(35-30)33-25-16-37(6)36-28(25)43(40,41)18(3)4;1-15(2)44(41,42)25-22(14-38(4)37-25)34-24-20(29)13-33-27(36-24)35-21-11-16(3)19(12-23(21)43-18-5-6-18)17-7-9-39(10-8-17)26(40)28(30,31)32/h13-17,19-21H,5-12H2,1-4H3,(H2,32,33,34,35);13-18,20-21H,7-12H2,1-6H3,(H2,32,33,34,35);11-15,17-18H,5-10H2,1-4H3,(H2,33,34,35,36).
What are the key properties of [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone?
[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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone has a molecular weight of 1914.54 g/mol, XLogP of 16.89, 29 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-cyclopropylmethanone;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-methylpropan-1-one;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]-2,2,2-trifluoroethanone is sourced from PubChem (CID 159629612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).