7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one

C28H24F3N7O — CID 129140015

IUPAC7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4cccnc4C4CC4)nc32)cc1
InChIInChI=1S/C28H24F3N7O/c1-36-15-22(28(29,30)31)34-25(36)18-6-4-16(5-7-18)14-37-26-21(38(27(37)39)19-10-11-19)13-33-24(35-26)20-3-2-12-32-23(20)17-8-9-17/h2-7,12-13,15,17,19H,8-11,14H2,1H3
InChIKeyVPBDSNFXCOKMSI-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.33
Rot. Bonds6

About 7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one

7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (PubChem CID 129140015) has the molecular formula C28H24F3N7O and a molecular weight of 531.54 g/mol. Its IUPAC name is 7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
PubChem CID129140015
Molecular FormulaC28H24F3N7O
Molecular Weight531.54 g/mol
Exact Mass531.20
IUPAC Name7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4cccnc4C4CC4)nc32)cc1
InChIInChI=1S/C28H24F3N7O/c1-36-15-22(28(29,30)31)34-25(36)18-6-4-16(5-7-18)14-37-26-21(38(27(37)39)19-10-11-19)13-33-24(35-26)20-3-2-12-32-23(20)17-8-9-17/h2-7,12-13,15,17,19H,8-11,14H2,1H3
InChIKeyVPBDSNFXCOKMSI-UHFFFAOYSA-N
XLogP5.33
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The IUPAC name of 7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (CID 129140015) is 7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.
What is the SMILES notation for 7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The canonical SMILES for 7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4cccnc4C4CC4)nc32)cc1.
What is the InChIKey of 7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The InChIKey is VPBDSNFXCOKMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O/c1-36-15-22(28(29,30)31)34-25(36)18-6-4-16(5-7-18)14-37-26-21(38(27(37)39)19-10-11-19)13-33-24(35-26)20-3-2-12-32-23(20)17-8-9-17/h2-7,12-13,15,17,19H,8-11,14H2,1H3.
What are the key properties of 7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one has a molecular weight of 531.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is sourced from PubChem (CID 129140015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).