1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one

C25H29ClF3N7O — CID 58255171

IUPAC1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one
SMILESCCC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C25H29ClF3N7O/c1-4-17(37)13-36-7-5-16(6-8-36)18-9-15(3)20(10-14(18)2)31-24-30-12-19(26)23(33-24)32-22-11-21(34-35-22)25(27,28)29/h9-12,16H,4-8,13H2,1-3H3,(H3,30,31,32,33,34,35)
InChIKeyIRGBWRRNEQMGQW-UHFFFAOYSA-N
MW536.00 g/mol
LogP6.13
Rot. Bonds8

About 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one

1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one (PubChem CID 58255171) has the molecular formula C25H29ClF3N7O and a molecular weight of 536.00 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one
PubChem CID58255171
Molecular FormulaC25H29ClF3N7O
Molecular Weight536.00 g/mol
Exact Mass535.21
IUPAC Name1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one
SMILESCCC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C25H29ClF3N7O/c1-4-17(37)13-36-7-5-16(6-8-36)18-9-15(3)20(10-14(18)2)31-24-30-12-19(26)23(33-24)32-22-11-21(34-35-22)25(27,28)29/h9-12,16H,4-8,13H2,1-3H3,(H3,30,31,32,33,34,35)
InChIKeyIRGBWRRNEQMGQW-UHFFFAOYSA-N
XLogP6.13
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.00
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one with MolForge

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Related Compounds

2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide
CID 25263602
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide
CID 25263739
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide
CID 25263740
4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
CID 25263883
3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide
CID 25263884
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
CID 25263885
3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
CID 25263886
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylphenyl]-N-methylbenzamide
CID 25264283
N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide
CID 25264831
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
CID 25265403
2-N-[2,5-dimethyl-4-(4-piperidin-1-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 44540111
5-chloro-2-N-(4-fluoro-2-methyl-5-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44610864

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one?
The IUPAC name of 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one (CID 58255171) is 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one.
What is the SMILES notation for 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one?
The canonical SMILES for 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one is CCC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1.
What is the InChIKey of 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one?
The InChIKey is IRGBWRRNEQMGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N7O/c1-4-17(37)13-36-7-5-16(6-8-36)18-9-15(3)20(10-14(18)2)31-24-30-12-19(26)23(33-24)32-22-11-21(34-35-22)25(27,28)29/h9-12,16H,4-8,13H2,1-3H3,(H3,30,31,32,33,34,35).
What are the key properties of 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one?
1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one has a molecular weight of 536.00 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 58255171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).