N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C19H23N5O3 — CID 174183784

IUPACN-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2CC(O)CCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H23N5O3/c1-12(2)17(26)22-19-21-16-15(18(27)23-19)20-11-24(16)10-14(25)9-8-13-6-4-3-5-7-13/h3-7,11-12,14,25H,8-10H2,1-2H3,(H2,21,22,23,26,27)
InChIKeyZCJAESMUXWXRGQ-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.71
Rot. Bonds7

About N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 174183784) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID174183784
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC NameN-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2CC(O)CCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H23N5O3/c1-12(2)17(26)22-19-21-16-15(18(27)23-19)20-11-24(16)10-14(25)9-8-13-6-4-3-5-7-13/h3-7,11-12,14,25H,8-10H2,1-2H3,(H2,21,22,23,26,27)
InChIKeyZCJAESMUXWXRGQ-UHFFFAOYSA-N
XLogP1.71
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide
CID 155045334
N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153344791
N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide
CID 170699597
9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one
CID 135600907
(E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid
CID 170586995
N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174070194
[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
CID 136884017
N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-phenylethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174151392
(Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid
CID 135466862
benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate
CID 170586975
[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate
CID 167444418
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436

Frequently Asked Questions

What is the IUPAC name of N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 174183784) is N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2CC(O)CCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is ZCJAESMUXWXRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-12(2)17(26)22-19-21-16-15(18(27)23-19)20-11-24(16)10-14(25)9-8-13-6-4-3-5-7-13/h3-7,11-12,14,25H,8-10H2,1-2H3,(H2,21,22,23,26,27).
What are the key properties of N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 369.43 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 174183784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).