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

C27H22F7N9O — CID 175510681

IUPAC2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine
SMILES[H]/N=c1/n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3c(OCF)ncnc3C3CC3)ncc2n1C(F)C(F)F
InChIInChI=1S/C27H22F7N9O/c1-41-10-17(27(32,33)34)39-23(41)15-4-2-13(3-5-15)9-42-24-16(43(26(42)35)21(31)20(29)30)8-36-22(40-24)18-19(14-6-7-14)37-12-38-25(18)44-11-28/h2-5,8,10,12,14,20-21,35H,6-7,9,11H2,1H3/b35-26-
InChIKeyJHDYLPBFXHLDJS-JYUHDHNASA-N
MW621.52 g/mol
LogP5.55
Rot. Bonds9

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

2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine (PubChem CID 175510681) 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-(1,2,2-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-(1,2,2-trifluoroethyl)purin-8-imine
PubChem CID175510681
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-(1,2,2-trifluoroethyl)purin-8-imine
SMILES[H]/N=c1/n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3c(OCF)ncnc3C3CC3)ncc2n1C(F)C(F)F
InChIInChI=1S/C27H22F7N9O/c1-41-10-17(27(32,33)34)39-23(41)15-4-2-13(3-5-15)9-42-24-16(43(26(42)35)21(31)20(29)30)8-36-22(40-24)18-19(14-6-7-14)37-12-38-25(18)44-11-28/h2-5,8,10,12,14,20-21,35H,6-7,9,11H2,1H3/b35-26-
InChIKeyJHDYLPBFXHLDJS-JYUHDHNASA-N
XLogP5.55
TPSA112.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.52
LogP ≤ 55.55
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-(1,2,2-trifluoroethyl)purin-8-imine with MolForge

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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-(1,2,2-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-(1,2,2-trifluoroethyl)purin-8-imine (CID 175510681) is 2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-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-(1,2,2-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-(1,2,2-trifluoroethyl)purin-8-imine is [H]/N=c1/n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3c(OCF)ncnc3C3CC3)ncc2n1C(F)C(F)F.
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-(1,2,2-trifluoroethyl)purin-8-imine?
The InChIKey is JHDYLPBFXHLDJS-JYUHDHNASA-N. The full InChI is InChI=1S/C27H22F7N9O/c1-41-10-17(27(32,33)34)39-23(41)15-4-2-13(3-5-15)9-42-24-16(43(26(42)35)21(31)20(29)30)8-36-22(40-24)18-19(14-6-7-14)37-12-38-25(18)44-11-28/h2-5,8,10,12,14,20-21,35H,6-7,9,11H2,1H3/b35-26-.
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-(1,2,2-trifluoroethyl)purin-8-imine?
2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine has a molecular weight of 621.52 g/mol, XLogP of 5.55, 9 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-(1,2,2-trifluoroethyl)purin-8-imine is sourced from PubChem (CID 175510681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).