trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

C26H33N5O — CID 11561054

IUPACtrans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILESCCC(CC)Nc1nc(C#C[C@]2(O)CCC[C@@H](C)C2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H33N5O/c1-4-21(5-2)28-24-23-25(31(18-27-23)17-20-11-7-6-8-12-20)30-22(29-24)13-15-26(32)14-9-10-19(3)16-26/h6-8,11-12,18-19,21,32H,4-5,9-10,14,16-17H2,1-3H3,(H,28,29,30)/t19-,26-/m1/s1
InChIKeyYWXVOKFCMGXUME-NIYFSFCBSA-N
MW431.58 g/mol
LogP4.77
Rot. Bonds6

About trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (PubChem CID 11561054) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
PubChem CID11561054
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Nametrans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILESCCC(CC)Nc1nc(C#C[C@]2(O)CCC[C@@H](C)C2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H33N5O/c1-4-21(5-2)28-24-23-25(31(18-27-23)17-20-11-7-6-8-12-20)30-22(29-24)13-15-26(32)14-9-10-19(3)16-26/h6-8,11-12,18-19,21,32H,4-5,9-10,14,16-17H2,1-3H3,(H,28,29,30)/t19-,26-/m1/s1
InChIKeyYWXVOKFCMGXUME-NIYFSFCBSA-N
XLogP4.77
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol
CID 21097931
1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 68892296
9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine
CID 143121119
sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 158634962
2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine
CID 143121098
1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 69322515
trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 59763808
trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 143121095
(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 68658475
(2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58860560
(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol
CID 122194291
trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol
CID 89327712

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The IUPAC name of trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (CID 11561054) is trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is CCC(CC)Nc1nc(C#C[C@]2(O)CCC[C@@H](C)C2)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The InChIKey is YWXVOKFCMGXUME-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H33N5O/c1-4-21(5-2)28-24-23-25(31(18-27-23)17-20-11-7-6-8-12-20)30-22(29-24)13-15-26(32)14-9-10-19(3)16-26/h6-8,11-12,18-19,21,32H,4-5,9-10,14,16-17H2,1-3H3,(H,28,29,30)/t19-,26-/m1/s1.
What are the key properties of trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol has a molecular weight of 431.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 11561054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).