4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol

C56H54F9N13O4+2 — CID 123392035

IUPAC4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol
SMILESNC1CCC(Nc2ccn3c(n2)c(-c2ccc(-[n+]4cc(-c5cccc(C(F)(F)F)c5)c5nc(NC6CCC(O)CC6)ccn54)c(OC(F)(F)F)c2)c[n+]3-c2ccc(-c3cnn4ccc(NC5CCOCC5)nc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C56H52F9N13O4/c57-54(58,59)35-3-1-2-32(26-35)42-30-77(75-22-18-50(72-52(42)75)69-38-10-12-40(79)13-11-38)45-15-5-34(28-47(45)82-56(63,64)65)43-31-78(76-23-17-49(73-53(43)76)68-37-8-6-36(66)7-9-37)44-14-4-33(27-46(44)81-55(60,61)62)41-29-67-74-21-16-48(71-51(41)74)70-39-19-24-80-25-20-39/h1-5,14-18,21-23,26-31,36-40,79H,6-13,19-20,24-25,66H2,(H,67,70,71)/p+2
InChIKeyAJDBTPKPYSLDHO-UHFFFAOYSA-P
MW1144.12 g/mol
LogP10.38
Rot. Bonds13

About 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol

4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol (PubChem CID 123392035) has the molecular formula C56H54F9N13O4+2 and a molecular weight of 1144.12 g/mol. Its IUPAC name is 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol
PubChem CID123392035
Molecular FormulaC56H54F9N13O4+2
Molecular Weight1144.12 g/mol
Exact Mass1143.43
IUPAC Name4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol
SMILESNC1CCC(Nc2ccn3c(n2)c(-c2ccc(-[n+]4cc(-c5cccc(C(F)(F)F)c5)c5nc(NC6CCC(O)CC6)ccn54)c(OC(F)(F)F)c2)c[n+]3-c2ccc(-c3cnn4ccc(NC5CCOCC5)nc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C56H52F9N13O4/c57-54(58,59)35-3-1-2-32(26-35)42-30-77(75-22-18-50(72-52(42)75)69-38-10-12-40(79)13-11-38)45-15-5-34(28-47(45)82-56(63,64)65)43-31-78(76-23-17-49(73-53(43)76)68-37-8-6-36(66)7-9-37)44-14-4-33(27-46(44)81-55(60,61)62)41-29-67-74-21-16-48(71-51(41)74)70-39-19-24-80-25-20-39/h1-5,14-18,21-23,26-31,36-40,79H,6-13,19-20,24-25,66H2,(H,67,70,71)/p+2
InChIKeyAJDBTPKPYSLDHO-UHFFFAOYSA-P
XLogP10.38
TPSA182.58 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.12
LogP ≤ 510.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

3,5-Bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol
CID 90940313
4-[[1-[4-[6-[(4-Bromocyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl]amino]cyclohexan-1-ol
CID 123333085
4-[[3-[4-[6-[(4-Methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
CID 123644233
1-[5-[3-Amino-6-[[4-[[4-[3-amino-7-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-methoxyphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenoxy]methyl]triazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea
CID 123666529
2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-[2-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1H-pyrazol-2-ium-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 123709459
4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(3R)-3-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclopentan-1-ol
CID 144515432
5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]-N-[4-[[4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]-4-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-2-amine
CID 153573060
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155119070
N-(3,5-difluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157068880
1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol
CID 157303247
N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(2-fluorophenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(4-fluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-methyl-4-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-phenyl-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157307599
1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine;(3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine;4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
CID 157587097

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol (CID 123392035) is 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol is NC1CCC(Nc2ccn3c(n2)c(-c2ccc(-[n+]4cc(-c5cccc(C(F)(F)F)c5)c5nc(NC6CCC(O)CC6)ccn54)c(OC(F)(F)F)c2)c[n+]3-c2ccc(-c3cnn4ccc(NC5CCOCC5)nc34)cc2OC(F)(F)F)CC1.
What is the InChIKey of 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol?
The InChIKey is AJDBTPKPYSLDHO-UHFFFAOYSA-P. The full InChI is InChI=1S/C56H52F9N13O4/c57-54(58,59)35-3-1-2-32(26-35)42-30-77(75-22-18-50(72-52(42)75)69-38-10-12-40(79)13-11-38)45-15-5-34(28-47(45)82-56(63,64)65)43-31-78(76-23-17-49(73-53(43)76)68-37-8-6-36(66)7-9-37)44-14-4-33(27-46(44)81-55(60,61)62)41-29-67-74-21-16-48(71-51(41)74)70-39-19-24-80-25-20-39/h1-5,14-18,21-23,26-31,36-40,79H,6-13,19-20,24-25,66H2,(H,67,70,71)/p+2.
What are the key properties of 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol?
4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol has a molecular weight of 1144.12 g/mol, XLogP of 10.38, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123392035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).