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

C28H22ClF3N8O2 — CID 170707343

IUPAC6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(Cl)c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CC4)cc3)c2n1
InChIInChI=1S/C28H22ClF3N8O2/c1-42-26-20(21(15-6-7-15)34-13-35-26)23-33-10-18-25(38-23)40(27(41)22(29)36-18)11-14-2-4-16(5-3-14)24-37-19(28(30,31)32)12-39(24)17-8-9-17/h2-5,10,12-13,15,17H,6-9,11H2,1H3
InChIKeyFHNNWXCYUHTGNR-UHFFFAOYSA-N
MW594.99 g/mol
LogP5.45
Rot. Bonds7

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

6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one (PubChem CID 170707343) has the molecular formula C28H22ClF3N8O2 and a molecular weight of 594.99 g/mol. Its IUPAC name is 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one.

Molecular Properties

Compound Name6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one
PubChem CID170707343
Molecular FormulaC28H22ClF3N8O2
Molecular Weight594.99 g/mol
Exact Mass594.15
IUPAC Name6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(Cl)c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CC4)cc3)c2n1
InChIInChI=1S/C28H22ClF3N8O2/c1-42-26-20(21(15-6-7-15)34-13-35-26)23-33-10-18-25(38-23)40(27(41)22(29)36-18)11-14-2-4-16(5-3-14)24-37-19(28(30,31)32)12-39(24)17-8-9-17/h2-5,10,12-13,15,17H,6-9,11H2,1H3
InChIKeyFHNNWXCYUHTGNR-UHFFFAOYSA-N
XLogP5.45
TPSA113.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.99
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one?
The IUPAC name of 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one (CID 170707343) is 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one.
What is the SMILES notation for 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one?
The canonical SMILES for 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one is COc1ncnc(C2CC2)c1-c1ncc2nc(Cl)c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CC4)cc3)c2n1.
What is the InChIKey of 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one?
The InChIKey is FHNNWXCYUHTGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N8O2/c1-42-26-20(21(15-6-7-15)34-13-35-26)23-33-10-18-25(38-23)40(27(41)22(29)36-18)11-14-2-4-16(5-3-14)24-37-19(28(30,31)32)12-39(24)17-8-9-17/h2-5,10,12-13,15,17H,6-9,11H2,1H3.
What are the key properties of 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one?
6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one has a molecular weight of 594.99 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pteridin-7-one is sourced from PubChem (CID 170707343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).