[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium

C25H30F3N8O+ — CID 154687428

IUPAC[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium
SMILESC[NH+](c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H29F3N8O/c1-36(23-29-12-11-21(33-23)32-22-14-20(34-35-22)15-5-6-15)19-9-7-17(8-10-19)30-24(37)31-18-4-2-3-16(13-18)25(26,27)28/h2-4,11-15,17,19H,5-10H2,1H3,(H2,30,31,37)(H2,29,32,33,34,35)/p+1
InChIKeyHTCHDDYIEWTMOX-UHFFFAOYSA-O
MW515.56 g/mol
LogP4.12
Rot. Bonds7

About [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium

[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium (PubChem CID 154687428) has the molecular formula C25H30F3N8O+ and a molecular weight of 515.56 g/mol. Its IUPAC name is [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium.

Molecular Properties

Compound Name[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium
PubChem CID154687428
Molecular FormulaC25H30F3N8O+
Molecular Weight515.56 g/mol
Exact Mass515.25
IUPAC Name[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium
SMILESC[NH+](c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H29F3N8O/c1-36(23-29-12-11-21(33-23)32-22-14-20(34-35-22)15-5-6-15)19-9-7-17(8-10-19)30-24(37)31-18-4-2-3-16(13-18)25(26,27)28/h2-4,11-15,17,19H,5-10H2,1H3,(H2,30,31,37)(H2,29,32,33,34,35)/p+1
InChIKeyHTCHDDYIEWTMOX-UHFFFAOYSA-O
XLogP4.12
TPSA112.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium
CID 154687150
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
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166866982
cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium
CID 154687248
N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 169002608
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine
CID 162616929
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
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
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 163502013
1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea
CID 118888864

Frequently Asked Questions

What is the IUPAC name of [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium?
The IUPAC name of [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium (CID 154687428) is [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium.
What is the SMILES notation for [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium?
The canonical SMILES for [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium is C[NH+](c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium?
The InChIKey is HTCHDDYIEWTMOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29F3N8O/c1-36(23-29-12-11-21(33-23)32-22-14-20(34-35-22)15-5-6-15)19-9-7-17(8-10-19)30-24(37)31-18-4-2-3-16(13-18)25(26,27)28/h2-4,11-15,17,19H,5-10H2,1H3,(H2,30,31,37)(H2,29,32,33,34,35)/p+1.
What are the key properties of [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium?
[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium has a molecular weight of 515.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium is sourced from PubChem (CID 154687428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).