1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone

C16H17N5O3 — CID 131713011

IUPAC1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)CNc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C16H17N5O3/c1-10(22)11-2-4-13(5-3-11)24-7-12(23)6-17-15-14-16(19-8-18-14)21-9-20-15/h2-5,8-9,12,23H,6-7H2,1H3,(H2,17,18,19,20,21)
InChIKeyNTPCRIKXNNRJFV-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.41
Rot. Bonds7

About 1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone

1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone (PubChem CID 131713011) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone
PubChem CID131713011
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)CNc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C16H17N5O3/c1-10(22)11-2-4-13(5-3-11)24-7-12(23)6-17-15-14-16(19-8-18-14)21-9-20-15/h2-5,8-9,12,23H,6-7H2,1H3,(H2,17,18,19,20,21)
InChIKeyNTPCRIKXNNRJFV-UHFFFAOYSA-N
XLogP1.41
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 3417444
(7H-purin-6-ylamino)methanol
CID 86209273
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
2-methyl-N-(7H-purin-6-yl)butane-1,4-diamine
CID 66109410
1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone
CID 31263188
N-(furan-2-ylmethyl)-7H-purin-6-amine;propan-2-one
CID 141179189
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479
N-(2,2-dimethoxypropyl)-7H-purin-6-amine
CID 139625079

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone (CID 131713011) is 1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone is CC(=O)c1ccc(OCC(O)CNc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone?
The InChIKey is NTPCRIKXNNRJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-10(22)11-2-4-13(5-3-11)24-7-12(23)6-17-15-14-16(19-8-18-14)21-9-20-15/h2-5,8-9,12,23H,6-7H2,1H3,(H2,17,18,19,20,21).
What are the key properties of 1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone?
1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone has a molecular weight of 327.34 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(7H-purin-6-ylamino)propoxy]phenyl]ethanone is sourced from PubChem (CID 131713011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).