6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one

C24H31FN6O4 — CID 172612823

IUPAC6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one
SMILESCCCc1c(C2CCCCC2=O)noc1-c1nc(OCC2C[C@H](F)CN2C)c2c(n1)[nH]c(=O)n2C
InChIInChI=1S/C24H31FN6O4/c1-4-7-16-18(15-8-5-6-9-17(15)32)29-35-20(16)22-26-21-19(31(3)24(33)28-21)23(27-22)34-12-14-10-13(25)11-30(14)2/h13-15H,4-12H2,1-3H3,(H,26,27,28,33)/t13-,14?,15?/m0/s1
InChIKeyPBVHKQZADKBLEI-NFOMZHRRSA-N
MW486.55 g/mol
LogP2.91
Rot. Bonds7

About 6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one

6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one (PubChem CID 172612823) has the molecular formula C24H31FN6O4 and a molecular weight of 486.55 g/mol. Its IUPAC name is 6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one.

Molecular Properties

Compound Name6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one
PubChem CID172612823
Molecular FormulaC24H31FN6O4
Molecular Weight486.55 g/mol
Exact Mass486.24
IUPAC Name6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one
SMILESCCCc1c(C2CCCCC2=O)noc1-c1nc(OCC2C[C@H](F)CN2C)c2c(n1)[nH]c(=O)n2C
InChIInChI=1S/C24H31FN6O4/c1-4-7-16-18(15-8-5-6-9-17(15)32)29-35-20(16)22-26-21-19(31(3)24(33)28-21)23(27-22)34-12-14-10-13(25)11-30(14)2/h13-15H,4-12H2,1-3H3,(H,26,27,28,33)/t13-,14?,15?/m0/s1
InChIKeyPBVHKQZADKBLEI-NFOMZHRRSA-N
XLogP2.91
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one
CID 170028828
(7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 172612344
CID 176593800
CID 176593800
(7S)-3-[6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593805
(7S)-3-[6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593808
(7S)-3-[6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593819
(7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593822
(7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593834
CID 176593853
CID 176593853
CID 176593971
CID 176593971
CID 176593992
CID 176593992
tert-butyl 4-[(1S)-1-[(4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-2,1-benzoxazole-7,1'-cyclohexane]-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 178766285

Frequently Asked Questions

What is the IUPAC name of 6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one?
The IUPAC name of 6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one (CID 172612823) is 6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one.
What is the SMILES notation for 6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one?
The canonical SMILES for 6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one is CCCc1c(C2CCCCC2=O)noc1-c1nc(OCC2C[C@H](F)CN2C)c2c(n1)[nH]c(=O)n2C.
What is the InChIKey of 6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one?
The InChIKey is PBVHKQZADKBLEI-NFOMZHRRSA-N. The full InChI is InChI=1S/C24H31FN6O4/c1-4-7-16-18(15-8-5-6-9-17(15)32)29-35-20(16)22-26-21-19(31(3)24(33)28-21)23(27-22)34-12-14-10-13(25)11-30(14)2/h13-15H,4-12H2,1-3H3,(H,26,27,28,33)/t13-,14?,15?/m0/s1.
What are the key properties of 6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one?
6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one has a molecular weight of 486.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-methyl-2-[3-(2-oxocyclohexyl)-4-propyl-1,2-oxazol-5-yl]-9H-purin-8-one is sourced from PubChem (CID 172612823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).