2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine

C27H22F7N9O — CID 165135061

IUPAC2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine
SMILES[H]/N=c1\n(CC(F)(F)F)c2cnc(-c3c(OCF)ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C27H22F7N9O/c1-41-10-18(27(32,33)34)39-22(41)16-4-2-14(3-5-16)9-42-23-17(43(25(42)35)11-26(29,30)31)8-36-21(40-23)19-20(15-6-7-15)37-13-38-24(19)44-12-28/h2-5,8,10,13,15,35H,6-7,9,11-12H2,1H3/b35-25-
InChIKeyZQJMJKNEZIOPBF-CKWSZQMZSA-N
MW621.52 g/mol
LogP5.38
Rot. Bonds8

About 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine

2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine (PubChem CID 165135061) has the molecular formula C27H22F7N9O and a molecular weight of 621.52 g/mol. Its IUPAC name is 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine.

Molecular Properties

Compound Name2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine
PubChem CID165135061
Molecular FormulaC27H22F7N9O
Molecular Weight621.52 g/mol
Exact Mass621.18
IUPAC Name2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine
SMILES[H]/N=c1\n(CC(F)(F)F)c2cnc(-c3c(OCF)ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C27H22F7N9O/c1-41-10-18(27(32,33)34)39-22(41)16-4-2-14(3-5-16)9-42-23-17(43(25(42)35)11-26(29,30)31)8-36-21(40-23)19-20(15-6-7-15)37-13-38-24(19)44-12-28/h2-5,8,10,13,15,35H,6-7,9,11-12H2,1H3/b35-25-
InChIKeyZQJMJKNEZIOPBF-CKWSZQMZSA-N
XLogP5.38
TPSA112.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ksq-4279
CID 150782011
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
CID 165135384
3-(1-Cyclopropylpropyl)-2-ethyl-7-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridine
CID 44330088
2-(2,6-difluorophenoxy)-9-ethyl-N-(2-methylphenyl)purin-8-amine
CID 24857372
2-(4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,6-dimethylimidazo[4,5-c]pyridin-4-amine
CID 66678794
4-N-butyl-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 73775160
4-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-imidazo[4,5-c]pyridine
CID 117769490
3-[(2-Methoxyphenyl)methyl]-2-methyl-7-piperazin-1-ylimidazo[4,5-b]pyridine
CID 126720389
3-[(3-Methoxyphenyl)methyl]-7-piperazin-1-yl-2-propan-2-ylimidazo[4,5-b]pyridine
CID 126720407
6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-13-methoxy-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11419244
3-methyl-2-(((1R,5S)-6-((4-(trifluoromethyl)phenoxy)methyl)-3-aza-bicyclo[3.1.0]hexan-3-yl)methyl)-3H-imidazo[4,5-b]pyridine
CID 25050849
1-methyl-2-(((1R,5S)-6-((4-(trifluoromethyl)phenoxy)methyl)-3-aza-bicyclo[3.1.0]hexan-3-yl)methyl)-1H-imidazo[4,5-c]pyridine
CID 25050850

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine?
The IUPAC name of 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine (CID 165135061) is 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine.
What is the SMILES notation for 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine?
The canonical SMILES for 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine is [H]/N=c1\n(CC(F)(F)F)c2cnc(-c3c(OCF)ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine?
The InChIKey is ZQJMJKNEZIOPBF-CKWSZQMZSA-N. The full InChI is InChI=1S/C27H22F7N9O/c1-41-10-18(27(32,33)34)39-22(41)16-4-2-14(3-5-16)9-42-23-17(43(25(42)35)11-26(29,30)31)8-36-21(40-23)19-20(15-6-7-15)37-13-38-24(19)44-12-28/h2-5,8,10,13,15,35H,6-7,9,11-12H2,1H3/b35-25-.
What are the key properties of 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine?
2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine has a molecular weight of 621.52 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine is sourced from PubChem (CID 165135061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).