trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

C24H25N5O2 — CID 59763808

IUPACtrans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILESC#Cn1cnc2c(NCc3cccc(OC)c3)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21
InChIInChI=1S/C24H25N5O2/c1-4-29-16-26-21-22(25-15-18-8-5-9-19(13-18)31-3)27-20(28-23(21)29)10-12-24(30)11-6-7-17(2)14-24/h1,5,8-9,13,16-17,30H,6-7,11,14-15H2,2-3H3,(H,25,27,28)/t17-,24-/m1/s1
InChIKeyKUDZGSLOKNLBHE-MZNJEOGPSA-N
MW415.50 g/mol
LogP3.18
Rot. Bonds4

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

trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (PubChem CID 59763808) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
PubChem CID59763808
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Nametrans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
SMILESC#Cn1cnc2c(NCc3cccc(OC)c3)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21
InChIInChI=1S/C24H25N5O2/c1-4-29-16-26-21-22(25-15-18-8-5-9-19(13-18)31-3)27-20(28-23(21)29)10-12-24(30)11-6-7-17(2)14-24/h1,5,8-9,13,16-17,30H,6-7,11,14-15H2,2-3H3,(H,25,27,28)/t17-,24-/m1/s1
InChIKeyKUDZGSLOKNLBHE-MZNJEOGPSA-N
XLogP3.18
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441151
1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 69322515
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162441030
methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate
CID 90890834
2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide
CID 71073945
trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol
CID 89327712
(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 68658475
(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol
CID 170736205
(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
1-(3-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794651
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
2-(1-hydroxycyclopentyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 111430199

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The IUPAC name of trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol (CID 59763808) is trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is C#Cn1cnc2c(NCc3cccc(OC)c3)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21.
What is the InChIKey of trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
The InChIKey is KUDZGSLOKNLBHE-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-4-29-16-26-21-22(25-15-18-8-5-9-19(13-18)31-3)27-20(28-23(21)29)10-12-24(30)11-6-7-17(2)14-24/h1,5,8-9,13,16-17,30H,6-7,11,14-15H2,2-3H3,(H,25,27,28)/t17-,24-/m1/s1.
What are the key properties of trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol?
trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol has a molecular weight of 415.50 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 59763808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).