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

C33H45ClN8O4S — CID 118549507

IUPAC1-[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
SMILESCC(=O)N1CCN(C2CCC(c3cc(OC4CC4)c(Nc4ncc(Cl)c(Nc5cn(C)nc5S(=O)(=O)C(C)C)n4)cc3C)CC2)CC1
InChIInChI=1S/C33H45ClN8O4S/c1-20(2)47(44,45)32-29(19-40(5)39-32)36-31-27(34)18-35-33(38-31)37-28-16-21(3)26(17-30(28)46-25-10-11-25)23-6-8-24(9-7-23)42-14-12-41(13-15-42)22(4)43/h16-20,23-25H,6-15H2,1-5H3,(H2,35,36,37,38)
InChIKeyFNHUSQPNRSRGMK-UHFFFAOYSA-N
MW685.30 g/mol
LogP5.57
Rot. Bonds10

About 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

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 (PubChem CID 118549507) has the molecular formula C33H45ClN8O4S and a molecular weight of 685.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID118549507
Molecular FormulaC33H45ClN8O4S
Molecular Weight685.30 g/mol
Exact Mass684.30
IUPAC Name1-[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
SMILESCC(=O)N1CCN(C2CCC(c3cc(OC4CC4)c(Nc4ncc(Cl)c(Nc5cn(C)nc5S(=O)(=O)C(C)C)n4)cc3C)CC2)CC1
InChIInChI=1S/C33H45ClN8O4S/c1-20(2)47(44,45)32-29(19-40(5)39-32)36-31-27(34)18-35-33(38-31)37-28-16-21(3)26(17-30(28)46-25-10-11-25)23-6-8-24(9-7-23)42-14-12-41(13-15-42)22(4)43/h16-20,23-25H,6-15H2,1-5H3,(H2,35,36,37,38)
InChIKeyFNHUSQPNRSRGMK-UHFFFAOYSA-N
XLogP5.57
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.30
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(C2CCC(c3cc(OC4CC4)c(Nc4ncc(Cl)c(Nc5cn(C)nc5S(=O)(=O)C(C)C)n4)cc3C)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is FNHUSQPNRSRGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN8O4S/c1-20(2)47(44,45)32-29(19-40(5)39-32)36-31-27(34)18-35-33(38-31)37-28-16-21(3)26(17-30(28)46-25-10-11-25)23-6-8-24(9-7-23)42-14-12-41(13-15-42)22(4)43/h16-20,23-25H,6-15H2,1-5H3,(H2,35,36,37,38).
What are the key properties of 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?
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 has a molecular weight of 685.30 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118549507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).