4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile

C23H24F2N6O4 — CID 171816609

IUPAC4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile
SMILESC[C@H]1O[C@@H](n2c(N[C@@H]3CCC(F)(F)C3)nc3c(OCc4ccc(C#N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24F2N6O4/c1-12-17(32)18(33)21(35-12)31-19-16(30-22(31)29-15-6-7-23(24,25)8-15)20(28-11-27-19)34-10-14-4-2-13(9-26)3-5-14/h2-5,11-12,15,17-18,21,32-33H,6-8,10H2,1H3,(H,29,30)/t12-,15-,17-,18-,21-/m1/s1
InChIKeyWETIXASKZAXALW-UMGDAMFDSA-N
MW486.48 g/mol
LogP2.52
Rot. Bonds6

About 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile

4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile (PubChem CID 171816609) has the molecular formula C23H24F2N6O4 and a molecular weight of 486.48 g/mol. Its IUPAC name is 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile
PubChem CID171816609
Molecular FormulaC23H24F2N6O4
Molecular Weight486.48 g/mol
Exact Mass486.18
IUPAC Name4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile
SMILESC[C@H]1O[C@@H](n2c(N[C@@H]3CCC(F)(F)C3)nc3c(OCc4ccc(C#N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24F2N6O4/c1-12-17(32)18(33)21(35-12)31-19-16(30-22(31)29-15-6-7-23(24,25)8-15)20(28-11-27-19)34-10-14-4-2-13(9-26)3-5-14/h2-5,11-12,15,17-18,21,32-33H,6-8,10H2,1H3,(H,29,30)/t12-,15-,17-,18-,21-/m1/s1
InChIKeyWETIXASKZAXALW-UMGDAMFDSA-N
XLogP2.52
TPSA138.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile with MolForge

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Related Compounds

4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile
CID 174344849
(2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-[[4-(difluoromethoxy)phenyl]methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 174342882
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[(2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)methylamino]purin-6-yl]oxymethyl]benzonitrile
CID 171816691
(2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 174344081
4-[[(2R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile
CID 57469399
4-[[(2R,3R,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile
CID 57469398
(2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816588
(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816455
(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol
CID 171816570
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877100
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 143152899
(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol
CID 174353386

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile (CID 171816609) is 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile is C[C@H]1O[C@@H](n2c(N[C@@H]3CCC(F)(F)C3)nc3c(OCc4ccc(C#N)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile?
The InChIKey is WETIXASKZAXALW-UMGDAMFDSA-N. The full InChI is InChI=1S/C23H24F2N6O4/c1-12-17(32)18(33)21(35-12)31-19-16(30-22(31)29-15-6-7-23(24,25)8-15)20(28-11-27-19)34-10-14-4-2-13(9-26)3-5-14/h2-5,11-12,15,17-18,21,32-33H,6-8,10H2,1H3,(H,29,30)/t12-,15-,17-,18-,21-/m1/s1.
What are the key properties of 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile?
4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile has a molecular weight of 486.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 171816609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).