2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one

C27H23F3N8O2 — CID 165400921

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(C)c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C27H23F3N8O2/c1-14-26(39)38(11-15-4-6-17(7-5-15)23-35-19(12-37(23)2)27(28,29)30)24-18(34-14)10-31-22(36-24)20-21(16-8-9-16)32-13-33-25(20)40-3/h4-7,10,12-13,16H,8-9,11H2,1-3H3
InChIKeyNZVYUSKYAJHTQU-UHFFFAOYSA-N
MW548.53 g/mol
LogP4.31
Rot. Bonds6

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one (PubChem CID 165400921) has the molecular formula C27H23F3N8O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one
PubChem CID165400921
Molecular FormulaC27H23F3N8O2
Molecular Weight548.53 g/mol
Exact Mass548.19
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(C)c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C27H23F3N8O2/c1-14-26(39)38(11-15-4-6-17(7-5-15)23-35-19(12-37(23)2)27(28,29)30)24-18(34-14)10-31-22(36-24)20-21(16-8-9-16)32-13-33-25(20)40-3/h4-7,10,12-13,16H,8-9,11H2,1-3H3
InChIKeyNZVYUSKYAJHTQU-UHFFFAOYSA-N
XLogP4.31
TPSA113.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one (CID 165400921) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one is COc1ncnc(C2CC2)c1-c1ncc2nc(C)c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one?
The InChIKey is NZVYUSKYAJHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O2/c1-14-26(39)38(11-15-4-6-17(7-5-15)23-35-19(12-37(23)2)27(28,29)30)24-18(34-14)10-31-22(36-24)20-21(16-8-9-16)32-13-33-25(20)40-3/h4-7,10,12-13,16H,8-9,11H2,1-3H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one has a molecular weight of 548.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one is sourced from PubChem (CID 165400921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).