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

C28H27F3N8O2 — CID 170707603

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2ncc(=O)n(CC3C=CC(c4nc(C(F)(F)F)cn4C(C)C)=CC3)c2n1
InChIInChI=1S/C28H27F3N8O2/c1-15(2)38-13-20(28(29,30)31)36-25(38)18-6-4-16(5-7-18)12-39-21(40)11-32-19-10-33-24(37-26(19)39)22-23(17-8-9-17)34-14-35-27(22)41-3/h4,6-7,10-11,13-17H,5,8-9,12H2,1-3H3
InChIKeyWXSXFAJTXLHQCP-UHFFFAOYSA-N
MW564.57 g/mol
LogP4.99
Rot. Bonds7

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one (PubChem CID 170707603) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one
PubChem CID170707603
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2ncc(=O)n(CC3C=CC(c4nc(C(F)(F)F)cn4C(C)C)=CC3)c2n1
InChIInChI=1S/C28H27F3N8O2/c1-15(2)38-13-20(28(29,30)31)36-25(38)18-6-4-16(5-7-18)12-39-21(40)11-32-19-10-33-24(37-26(19)39)22-23(17-8-9-17)34-14-35-27(22)41-3/h4,6-7,10-11,13-17H,5,8-9,12H2,1-3H3
InChIKeyWXSXFAJTXLHQCP-UHFFFAOYSA-N
XLogP4.99
TPSA113.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one (CID 170707603) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one is COc1ncnc(C2CC2)c1-c1ncc2ncc(=O)n(CC3C=CC(c4nc(C(F)(F)F)cn4C(C)C)=CC3)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one?
The InChIKey is WXSXFAJTXLHQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-15(2)38-13-20(28(29,30)31)36-25(38)18-6-4-16(5-7-18)12-39-21(40)11-32-19-10-33-24(37-26(19)39)22-23(17-8-9-17)34-14-35-27(22)41-3/h4,6-7,10-11,13-17H,5,8-9,12H2,1-3H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one has a molecular weight of 564.57 g/mol, XLogP of 4.99, 7 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)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one is sourced from PubChem (CID 170707603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).