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

C29H27F3N8O2 — CID 165400972

IUPAC5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(=O)N2C1CC1
InChIInChI=1S/C29H27F3N8O2/c1-38-13-21(29(30,31)32)36-26(38)18-5-3-16(4-6-18)12-39-14-22(41)40(19-9-10-19)20-11-33-25(37-27(20)39)23-24(17-7-8-17)34-15-35-28(23)42-2/h3-6,11,13,15,17,19H,7-10,12,14H2,1-2H3
InChIKeyHVMAQXCWJFWEKU-UHFFFAOYSA-N
MW576.58 g/mol
LogP4.75
Rot. Bonds7

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

5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one (PubChem CID 165400972) has the molecular formula C29H27F3N8O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
PubChem CID165400972
Molecular FormulaC29H27F3N8O2
Molecular Weight576.58 g/mol
Exact Mass576.22
IUPAC Name5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(=O)N2C1CC1
InChIInChI=1S/C29H27F3N8O2/c1-38-13-21(29(30,31)32)36-26(38)18-5-3-16(4-6-18)12-39-14-22(41)40(19-9-10-19)20-11-33-25(37-27(20)39)23-24(17-7-8-17)34-15-35-28(23)42-2/h3-6,11,13,15,17,19H,7-10,12,14H2,1-2H3
InChIKeyHVMAQXCWJFWEKU-UHFFFAOYSA-N
XLogP4.75
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
The IUPAC name of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one (CID 165400972) is 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one.
What is the SMILES notation for 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
The canonical SMILES for 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(=O)N2C1CC1.
What is the InChIKey of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
The InChIKey is HVMAQXCWJFWEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O2/c1-38-13-21(29(30,31)32)36-26(38)18-5-3-16(4-6-18)12-39-14-22(41)40(19-9-10-19)20-11-33-25(37-27(20)39)23-24(17-7-8-17)34-15-35-28(23)42-2/h3-6,11,13,15,17,19H,7-10,12,14H2,1-2H3.
What are the key properties of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one has a molecular weight of 576.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 165400972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).