2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide

C24H28ClF3N8O — CID 44612493

IUPAC2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H28ClF3N8O/c1-13-8-16(15-4-6-36(7-5-15)12-21(37)29-3)17(24(26,27)28)10-19(13)31-23-30-11-18(25)22(33-23)32-20-9-14(2)34-35-20/h8-11,15H,4-7,12H2,1-3H3,(H,29,37)(H3,30,31,32,33,34,35)
InChIKeyKPJMMXQRTDCAOX-UHFFFAOYSA-N
MW536.99 g/mol
LogP4.90
Rot. Bonds7

About 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide

2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 44612493) has the molecular formula C24H28ClF3N8O and a molecular weight of 536.99 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide
PubChem CID44612493
Molecular FormulaC24H28ClF3N8O
Molecular Weight536.99 g/mol
Exact Mass536.20
IUPAC Name2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H28ClF3N8O/c1-13-8-16(15-4-6-36(7-5-15)12-21(37)29-3)17(24(26,27)28)10-19(13)31-23-30-11-18(25)22(33-23)32-20-9-14(2)34-35-20/h8-11,15H,4-7,12H2,1-3H3,(H,29,37)(H3,30,31,32,33,34,35)
InChIKeyKPJMMXQRTDCAOX-UHFFFAOYSA-N
XLogP4.90
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.99
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide
CID 67169603
ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 44612615
5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255081
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255001
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255060
(2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 44611358
1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol
CID 76747281
4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one
CID 44621123
2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 158445607
5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 90867539
5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58254950
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
CID 44621649

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide (CID 44612493) is 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide?
The InChIKey is KPJMMXQRTDCAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N8O/c1-13-8-16(15-4-6-36(7-5-15)12-21(37)29-3)17(24(26,27)28)10-19(13)31-23-30-11-18(25)22(33-23)32-20-9-14(2)34-35-20/h8-11,15H,4-7,12H2,1-3H3,(H,29,37)(H3,30,31,32,33,34,35).
What are the key properties of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide?
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 536.99 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 44612493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).