1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H33F3N8O — CID 166866982

IUPAC1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1(NC(=O)Nc2cccc(C(F)(F)F)c2)CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1
InChIInChI=1S/C27H33F3N8O/c1-26(36-25(39)33-20-8-4-7-18(15-20)27(28,29)30)12-9-19(10-13-26)32-24-31-14-11-22(35-24)34-23-16-21(37-38-23)17-5-2-3-6-17/h4,7-8,11,14-17,19H,2-3,5-6,9-10,12-13H2,1H3,(H2,33,36,39)(H3,31,32,34,35,37,38)
InChIKeyYHWZCDNVTZCJBB-UHFFFAOYSA-N
MW542.61 g/mol
LogP6.55
Rot. Bonds7

About 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 166866982) has the molecular formula C27H33F3N8O and a molecular weight of 542.61 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID166866982
Molecular FormulaC27H33F3N8O
Molecular Weight542.61 g/mol
Exact Mass542.27
IUPAC Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1(NC(=O)Nc2cccc(C(F)(F)F)c2)CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1
InChIInChI=1S/C27H33F3N8O/c1-26(36-25(39)33-20-8-4-7-18(15-20)27(28,29)30)12-9-19(10-13-26)32-24-31-14-11-22(35-24)34-23-16-21(37-38-23)17-5-2-3-6-17/h4,7-8,11,14-17,19H,2-3,5-6,9-10,12-13H2,1H3,(H2,33,36,39)(H3,31,32,34,35,37,38)
InChIKeyYHWZCDNVTZCJBB-UHFFFAOYSA-N
XLogP6.55
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 56.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 118888845
1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166866983
(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium
CID 154687150
[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium
CID 154687428
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 163748364
2-N-cycloheptyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899975
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine
CID 162616929
[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 175176525
cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium
CID 154687248
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea
CID 163441820
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one
CID 163732027
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea
CID 162490781

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 166866982) is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea is CC1(NC(=O)Nc2cccc(C(F)(F)F)c2)CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1.
What is the InChIKey of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YHWZCDNVTZCJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O/c1-26(36-25(39)33-20-8-4-7-18(15-20)27(28,29)30)12-9-19(10-13-26)32-24-31-14-11-22(35-24)34-23-16-21(37-38-23)17-5-2-3-6-17/h4,7-8,11,14-17,19H,2-3,5-6,9-10,12-13H2,1H3,(H2,33,36,39)(H3,31,32,34,35,37,38).
What are the key properties of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 542.61 g/mol, XLogP of 6.55, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166866982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).