8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane

C27H26F3N5O2 — CID 159374229

IUPAC8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane
SMILESC.CC1C(=O)N(C)c2cnc(N3C(=O)c4ccccc4C3c3ccc(C(F)(F)F)cc3)nc2N1C1CC1
InChIInChI=1S/C26H22F3N5O2.CH4/c1-14-23(35)32(2)20-13-30-25(31-22(20)33(14)17-11-12-17)34-21(18-5-3-4-6-19(18)24(34)36)15-7-9-16(10-8-15)26(27,28)29;/h3-10,13-14,17,21H,11-12H2,1-2H3;1H4
InChIKeyLKCMCTZXQOPXDI-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.22
Rot. Bonds3

About 8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane

8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane (PubChem CID 159374229) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane.

Molecular Properties

Compound Name8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane
PubChem CID159374229
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane
SMILESC.CC1C(=O)N(C)c2cnc(N3C(=O)c4ccccc4C3c3ccc(C(F)(F)F)cc3)nc2N1C1CC1
InChIInChI=1S/C26H22F3N5O2.CH4/c1-14-23(35)32(2)20-13-30-25(31-22(20)33(14)17-11-12-17)34-21(18-5-3-4-6-19(18)24(34)36)15-7-9-16(10-8-15)26(27,28)29;/h3-10,13-14,17,21H,11-12H2,1-2H3;1H4
InChIKeyLKCMCTZXQOPXDI-UHFFFAOYSA-N
XLogP5.22
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane?
The IUPAC name of 8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane (CID 159374229) is 8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane.
What is the SMILES notation for 8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane?
The canonical SMILES for 8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane is C.CC1C(=O)N(C)c2cnc(N3C(=O)c4ccccc4C3c3ccc(C(F)(F)F)cc3)nc2N1C1CC1.
What is the InChIKey of 8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane?
The InChIKey is LKCMCTZXQOPXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2.CH4/c1-14-23(35)32(2)20-13-30-25(31-22(20)33(14)17-11-12-17)34-21(18-5-3-4-6-19(18)24(34)36)15-7-9-16(10-8-15)26(27,28)29;/h3-10,13-14,17,21H,11-12H2,1-2H3;1H4.
What are the key properties of 8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane?
8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane has a molecular weight of 509.53 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane is sourced from PubChem (CID 159374229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).