4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol

C23H24F2N6O2 — CID 21085895

IUPAC4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol
SMILESCOc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C23H24F2N6O2/c1-33-18-4-2-3-14(7-18)10-26-11-20(32)19(8-15-5-16(24)9-17(25)6-15)31-23-21-22(28-12-27-21)29-13-30-23/h2-7,9,12-13,19-20,26,32H,8,10-11H2,1H3,(H2,27,28,29,30,31)
InChIKeyORVLBZFSPYVVGH-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.81
Rot. Bonds10

About 4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol

4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol (PubChem CID 21085895) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol
PubChem CID21085895
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol
SMILESCOc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C23H24F2N6O2/c1-33-18-4-2-3-14(7-18)10-26-11-20(32)19(8-15-5-16(24)9-17(25)6-15)31-23-21-22(28-12-27-21)29-13-30-23/h2-7,9,12-13,19-20,26,32H,8,10-11H2,1H3,(H2,27,28,29,30,31)
InChIKeyORVLBZFSPYVVGH-UHFFFAOYSA-N
XLogP2.81
TPSA107.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487215
(2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol
CID 58802478
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922
4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol
CID 21085902
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide
CID 68609709
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide
CID 21084999
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide
CID 68609417
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide
CID 68610985
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide
CID 21094742
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol (CID 21085895) is 4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol is COc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol?
The InChIKey is ORVLBZFSPYVVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-33-18-4-2-3-14(7-18)10-26-11-20(32)19(8-15-5-16(24)9-17(25)6-15)31-23-21-22(28-12-27-21)29-13-30-23/h2-7,9,12-13,19-20,26,32H,8,10-11H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol?
4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol has a molecular weight of 454.48 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol is sourced from PubChem (CID 21085895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).