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

C30H29F3N8O2 — CID 175612050

IUPAC2'-(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
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-n3nc(C(C)(F)F)cc3C)c(F)c1)C1(CC1)C(=O)N2C
InChIInChI=1S/C30H29F3N8O2/c1-16-11-22(29(2,32)33)38-41(16)20-8-5-17(12-19(20)31)14-40-26-21(39(3)28(42)30(40)9-10-30)13-34-25(37-26)23-24(18-6-7-18)35-15-36-27(23)43-4/h5,8,11-13,15,18H,6-7,9-10,14H2,1-4H3
InChIKeyOFCVALHOSPMHBW-UHFFFAOYSA-N
MW590.61 g/mol
LogP5.08
Rot. Bonds7

About 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

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 (PubChem CID 175612050) has the molecular formula C30H29F3N8O2 and a molecular weight of 590.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2'-(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
PubChem CID175612050
Molecular FormulaC30H29F3N8O2
Molecular Weight590.61 g/mol
Exact Mass590.24
IUPAC Name2'-(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
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-n3nc(C(C)(F)F)cc3C)c(F)c1)C1(CC1)C(=O)N2C
InChIInChI=1S/C30H29F3N8O2/c1-16-11-22(29(2,32)33)38-41(16)20-8-5-17(12-19(20)31)14-40-26-21(39(3)28(42)30(40)9-10-30)13-34-25(37-26)23-24(18-6-7-18)35-15-36-27(23)43-4/h5,8,11-13,15,18H,6-7,9-10,14H2,1-4H3
InChIKeyOFCVALHOSPMHBW-UHFFFAOYSA-N
XLogP5.08
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
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
7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400948
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
7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400900
2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine
CID 171762914
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-[[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-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-n3nc(C(C)(F)F)cc3C)c(F)c1)C1(CC1)C(=O)N2C.
What is the InChIKey of 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?
The InChIKey is OFCVALHOSPMHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O2/c1-16-11-22(29(2,32)33)38-41(16)20-8-5-17(12-19(20)31)14-40-26-21(39(3)28(42)30(40)9-10-30)13-34-25(37-26)23-24(18-6-7-18)35-15-36-27(23)43-4/h5,8,11-13,15,18H,6-7,9-10,14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 590.61 g/mol, XLogP of 5.08, 7 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'-[[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one is sourced from PubChem (CID 175612050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).