1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine

C61H62F5N15O2S+2 — CID 146951538

IUPAC1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)nc(-[n+]3ccc(-c4c(-c5ccc(F)cc5)nc(-[n+]5ccc(-c6c(-c7ccc(F)cc7)ncn6C6CCCCC6)nc5NC5CCS(=O)(=O)CC5)n4C4CCCC4)nc3N)n2C2CCC(F)(F)CC2)n1
InChIInChI=1S/C61H60F5N15O2S/c62-40-16-10-37(11-17-40)50-53(79(36-70-50)44-6-2-1-3-7-44)48-26-33-78(58(74-48)71-43-27-34-84(82,83)35-28-43)60-76-52(39-14-20-42(64)21-15-39)55(80(60)45-8-4-5-9-45)49-25-32-77(57(68)73-49)59-75-51(38-12-18-41(63)19-13-38)54(47-24-31-69-56(67)72-47)81(59)46-22-29-61(65,66)30-23-46/h10-21,24-26,31-33,36,43-46,68H,1-9,22-23,27-30,34-35H2,(H2,67,69,72)/p+2
InChIKeyWCOGJQTYKOEGAD-UHFFFAOYSA-P
MW1164.33 g/mol
LogP11.35
Rot. Bonds13

About 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine

1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine (PubChem CID 146951538) has the molecular formula C61H62F5N15O2S+2 and a molecular weight of 1164.33 g/mol. Its IUPAC name is 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine.

Molecular Properties

Compound Name1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine
PubChem CID146951538
Molecular FormulaC61H62F5N15O2S+2
Molecular Weight1164.33 g/mol
Exact Mass1163.48
IUPAC Name1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)nc(-[n+]3ccc(-c4c(-c5ccc(F)cc5)nc(-[n+]5ccc(-c6c(-c7ccc(F)cc7)ncn6C6CCCCC6)nc5NC5CCS(=O)(=O)CC5)n4C4CCCC4)nc3N)n2C2CCC(F)(F)CC2)n1
InChIInChI=1S/C61H60F5N15O2S/c62-40-16-10-37(11-17-40)50-53(79(36-70-50)44-6-2-1-3-7-44)48-26-33-78(58(74-48)71-43-27-34-84(82,83)35-28-43)60-76-52(39-14-20-42(64)21-15-39)55(80(60)45-8-4-5-9-45)49-25-32-77(57(68)73-49)59-75-51(38-12-18-41(63)19-13-38)54(47-24-31-69-56(67)72-47)81(59)46-22-29-61(65,66)30-23-46/h10-21,24-26,31-33,36,43-46,68H,1-9,22-23,27-30,34-35H2,(H2,67,69,72)/p+2
InChIKeyWCOGJQTYKOEGAD-UHFFFAOYSA-P
XLogP11.35
TPSA210.99 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.33
LogP ≤ 511.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine with MolForge

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Related Compounds

4-[(5S)-5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
CID 59640930
4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
CID 59641275
N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
CID 69284270
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
CID 139292772
4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(1,1-dioxothian-4-yl)pyrimidin-2-amine
CID 150655914
1-[1-cyclohexyl-5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-2-yl]-4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(3,3-difluorocyclobutyl)pyrimidin-1-ium-2-amine
CID 153580198
N-(1,1-dioxothian-4-yl)-4-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrimidin-2-amine
CID 153580220
8-[(4,4-Difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 158257238
5-tert-butyl-N-[4-ethylsulfonyl-2-(1-methylimidazol-4-yl)phenyl]pyridin-2-amine;N-[4-ethylsulfonyl-2-[1-[(2-fluorophenyl)methyl]imidazol-4-yl]phenyl]-5-(trifluoromethyl)pyridin-2-amine;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline;4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 159363475
4-[7-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[7-ethyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methyl]methanesulfonamide
CID 160385655
8-(Dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
CID 160424991
5-ethylsulfonyl-3-(1-methylimidazol-4-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;5-ethylsulfonyl-3-(1-methylimidazol-4-yl)-N-[(1S)-1-phenylethyl]pyridin-2-amine;N-[4-ethylsulfonyl-2-(1-methylimidazol-4-yl)phenyl]-4-(trifluoromethyl)pyridin-2-amine;5-ethylsulfonyl-3-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 161588099

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine?
The IUPAC name of 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine (CID 146951538) is 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine.
What is the SMILES notation for 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine?
The canonical SMILES for 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine is Nc1nccc(-c2c(-c3ccc(F)cc3)nc(-[n+]3ccc(-c4c(-c5ccc(F)cc5)nc(-[n+]5ccc(-c6c(-c7ccc(F)cc7)ncn6C6CCCCC6)nc5NC5CCS(=O)(=O)CC5)n4C4CCCC4)nc3N)n2C2CCC(F)(F)CC2)n1.
What is the InChIKey of 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine?
The InChIKey is WCOGJQTYKOEGAD-UHFFFAOYSA-P. The full InChI is InChI=1S/C61H60F5N15O2S/c62-40-16-10-37(11-17-40)50-53(79(36-70-50)44-6-2-1-3-7-44)48-26-33-78(58(74-48)71-43-27-34-84(82,83)35-28-43)60-76-52(39-14-20-42(64)21-15-39)55(80(60)45-8-4-5-9-45)49-25-32-77(57(68)73-49)59-75-51(38-12-18-41(63)19-13-38)54(47-24-31-69-56(67)72-47)81(59)46-22-29-61(65,66)30-23-46/h10-21,24-26,31-33,36,43-46,68H,1-9,22-23,27-30,34-35H2,(H2,67,69,72)/p+2.
What are the key properties of 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine?
1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine has a molecular weight of 1164.33 g/mol, XLogP of 11.35, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine is sourced from PubChem (CID 146951538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).