2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one

C30H28F4N8O2 — CID 175612084

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)C(F)(F)CCn1cc(C(C)(F)F)nc1-3)CC(=O)N2C
InChIInChI=1S/C30H28F4N8O2/c1-29(31,32)21-13-41-9-8-30(33,34)19-10-16(4-7-18(19)26(41)38-21)12-42-14-22(43)40(2)20-11-35-25(39-27(20)42)23-24(17-5-6-17)36-15-37-28(23)44-3/h4,7,10-11,13,15,17H,5-6,8-9,12,14H2,1-3H3
InChIKeyFHEQREHIVKXFHS-UHFFFAOYSA-N
MW608.60 g/mol
LogP5.27
Rot. Bonds6

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one (PubChem CID 175612084) has the molecular formula C30H28F4N8O2 and a molecular weight of 608.60 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one
PubChem CID175612084
Molecular FormulaC30H28F4N8O2
Molecular Weight608.60 g/mol
Exact Mass608.23
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)C(F)(F)CCn1cc(C(C)(F)F)nc1-3)CC(=O)N2C
InChIInChI=1S/C30H28F4N8O2/c1-29(31,32)21-13-41-9-8-30(33,34)19-10-16(4-7-18(19)26(41)38-21)12-42-14-22(43)40(2)20-11-35-25(39-27(20)42)23-24(17-5-6-17)36-15-37-28(23)44-3/h4,7,10-11,13,15,17H,5-6,8-9,12,14H2,1-3H3
InChIKeyFHEQREHIVKXFHS-UHFFFAOYSA-N
XLogP5.27
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one with MolForge

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Related Compounds

5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 170650165
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione
CID 170781204
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5-methyl-6,7-dihydropteridine
CID 175998678
7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]-3-fluorophenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one
CID 175612093
2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one
CID 175612541
2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one
CID 175612050
7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 165400926
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 167494714
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dimethyl-7H-pteridin-6-one
CID 165400903
7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one
CID 175612016
2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 170650173
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 171760225

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one (CID 175612084) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)C(F)(F)CCn1cc(C(C)(F)F)nc1-3)CC(=O)N2C.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one?
The InChIKey is FHEQREHIVKXFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N8O2/c1-29(31,32)21-13-41-9-8-30(33,34)19-10-16(4-7-18(19)26(41)38-21)12-42-14-22(43)40(2)20-11-35-25(39-27(20)42)23-24(17-5-6-17)36-15-37-28(23)44-3/h4,7,10-11,13,15,17H,5-6,8-9,12,14H2,1-3H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one has a molecular weight of 608.60 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 175612084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).