1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

C18H23N5O — CID 69322515

IUPAC1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(C#Cc2nc(N)c3ncn(CC4CC4)c3n2)C1
InChIInChI=1S/C18H23N5O/c1-12-3-2-7-18(24,9-12)8-6-14-21-16(19)15-17(22-14)23(11-20-15)10-13-4-5-13/h11-13,24H,2-5,7,9-10H2,1H3,(H2,19,21,22)
InChIKeySKICPAZVJGRUHQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.11
Rot. Bonds2

About 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (PubChem CID 69322515) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
PubChem CID69322515
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(C#Cc2nc(N)c3ncn(CC4CC4)c3n2)C1
InChIInChI=1S/C18H23N5O/c1-12-3-2-7-18(24,9-12)8-6-14-21-16(19)15-17(22-14)23(11-20-15)10-13-4-5-13/h11-13,24H,2-5,7,9-10H2,1H3,(H2,19,21,22)
InChIKeySKICPAZVJGRUHQ-UHFFFAOYSA-N
XLogP2.11
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol with MolForge

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Related Compounds

(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
trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol
CID 21097931
trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 11561054
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
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
sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 158634962
trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol
CID 11404155
(3R,4S,5R)-2-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875406
(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57299211
(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57006792
trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 59763808

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (CID 69322515) is 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is CC1CCCC(O)(C#Cc2nc(N)c3ncn(CC4CC4)c3n2)C1.
What is the InChIKey of 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The InChIKey is SKICPAZVJGRUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-12-3-2-7-18(24,9-12)8-6-14-21-16(19)15-17(22-14)23(11-20-15)10-13-4-5-13/h11-13,24H,2-5,7,9-10H2,1H3,(H2,19,21,22).
What are the key properties of 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol has a molecular weight of 325.42 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 69322515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).