5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one

C31H28F4N8O2 — CID 165400909

IUPAC5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CC3)c(F)c1)CC(=O)N2C1CC1
InChIInChI=1S/C31H28F4N8O2/c1-45-30-25(26(17-3-4-17)37-15-38-30)27-36-11-22-29(40-27)41(14-24(44)43(22)19-7-8-19)12-16-2-9-20(21(32)10-16)28-39-23(31(33,34)35)13-42(28)18-5-6-18/h2,9-11,13,15,17-19H,3-8,12,14H2,1H3
InChIKeyVRVUYWDINDZHAE-UHFFFAOYSA-N
MW620.61 g/mol
LogP5.69
Rot. Bonds8

About 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one

5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one (PubChem CID 165400909) has the molecular formula C31H28F4N8O2 and a molecular weight of 620.61 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one
PubChem CID165400909
Molecular FormulaC31H28F4N8O2
Molecular Weight620.61 g/mol
Exact Mass620.23
IUPAC Name5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CC3)c(F)c1)CC(=O)N2C1CC1
InChIInChI=1S/C31H28F4N8O2/c1-45-30-25(26(17-3-4-17)37-15-38-30)27-36-11-22-29(40-27)41(14-24(44)43(22)19-7-8-19)12-16-2-9-20(21(32)10-16)28-39-23(31(33,34)35)13-42(28)18-5-6-18/h2,9-11,13,15,17-19H,3-8,12,14H2,1H3
InChIKeyVRVUYWDINDZHAE-UHFFFAOYSA-N
XLogP5.69
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one?
The IUPAC name of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one (CID 165400909) is 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one.
What is the SMILES notation for 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one?
The canonical SMILES for 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CC3)c(F)c1)CC(=O)N2C1CC1.
What is the InChIKey of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one?
The InChIKey is VRVUYWDINDZHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N8O2/c1-45-30-25(26(17-3-4-17)37-15-38-30)27-36-11-22-29(40-27)41(14-24(44)43(22)19-7-8-19)12-16-2-9-20(21(32)10-16)28-39-23(31(33,34)35)13-42(28)18-5-6-18/h2,9-11,13,15,17-19H,3-8,12,14H2,1H3.
What are the key properties of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one?
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one has a molecular weight of 620.61 g/mol, XLogP of 5.69, 8 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-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 165400909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).