2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine

C20H26N6 — CID 11667459

IUPAC2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine
SMILESC#CCn1cnc2c(N)nc(C#CCC3CCC(CN(C)C)CC3)nc21
InChIInChI=1S/C20H26N6/c1-4-12-26-14-22-18-19(21)23-17(24-20(18)26)7-5-6-15-8-10-16(11-9-15)13-25(2)3/h1,14-16H,6,8-13H2,2-3H3,(H2,21,23,24)
InChIKeyOBAPEEDDWVNRKP-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.15
Rot. Bonds4

About 2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine

2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine (PubChem CID 11667459) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine.

Molecular Properties

Compound Name2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine
PubChem CID11667459
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine
SMILESC#CCn1cnc2c(N)nc(C#CCC3CCC(CN(C)C)CC3)nc21
InChIInChI=1S/C20H26N6/c1-4-12-26-14-22-18-19(21)23-17(24-20(18)26)7-5-6-15-8-10-16(11-9-15)13-25(2)3/h1,14-16H,6,8-13H2,2-3H3,(H2,21,23,24)
InChIKeyOBAPEEDDWVNRKP-UHFFFAOYSA-N
XLogP2.15
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide
CID 89251955
(2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 70993623
(2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
CID 142232067
1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 69322515
(2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide
CID 71151137
[4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate
CID 143134410
methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
CID 6456013
5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 142971079
5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67280790
5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11627834
(2S,4S,5R)-5-[2-[3-(1-acetylpiperidin-4-yl)prop-1-ynyl]-6-aminopurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59716266
methyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1,1,2,2,2-pentadeuterioethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
CID 71313459

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine?
The IUPAC name of 2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine (CID 11667459) is 2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine.
What is the SMILES notation for 2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine?
The canonical SMILES for 2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine is C#CCn1cnc2c(N)nc(C#CCC3CCC(CN(C)C)CC3)nc21.
What is the InChIKey of 2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine?
The InChIKey is OBAPEEDDWVNRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6/c1-4-12-26-14-22-18-19(21)23-17(24-20(18)26)7-5-6-15-8-10-16(11-9-15)13-25(2)3/h1,14-16H,6,8-13H2,2-3H3,(H2,21,23,24).
What are the key properties of 2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine?
2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine has a molecular weight of 350.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine is sourced from PubChem (CID 11667459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).