4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid

C14H15N5O2 — CID 134214774

IUPAC4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid
SMILESC#Cc1nc(N)c2ncn(C3CCC(C(=O)O)CC3)c2n1
InChIInChI=1S/C14H15N5O2/c1-2-10-17-12(15)11-13(18-10)19(7-16-11)9-5-3-8(4-6-9)14(20)21/h1,7-9H,3-6H2,(H,20,21)(H2,15,17,18)
InChIKeyNDZPLOUUWXFHHG-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.21
Rot. Bonds2

About 4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid

4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid (PubChem CID 134214774) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid
PubChem CID134214774
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid
SMILESC#Cc1nc(N)c2ncn(C3CCC(C(=O)O)CC3)c2n1
InChIInChI=1S/C14H15N5O2/c1-2-10-17-12(15)11-13(18-10)19(7-16-11)9-5-3-8(4-6-9)14(20)21/h1,7-9H,3-6H2,(H,20,21)(H2,15,17,18)
InChIKeyNDZPLOUUWXFHHG-UHFFFAOYSA-N
XLogP1.21
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.21
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

5-(6-amino-2-ethynylpurin-9-yl)-N-ethyloxolane-2-carboxamide
CID 142819822
4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol
CID 134214744
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724
cis-(1R,3S)-3-(7-chloro-5-methylimidazo[4,5-b]pyridin-3-yl)cyclopentane-1-carboxylic acid;ethane
CID 162735505
4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134208785
trans-(1R,2R)-4-(2,6-diaminopurin-9-yl)cyclopentane-1,2-diol
CID 73050804
4-(6-aminopurin-9-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 166634318
4-(6-amino-2-chloropurin-9-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214834
4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214734
4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214708
4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134214786
[6-amino-9-(oxolan-2-yl)purin-2-yl]-cyclopropylmethanone
CID 68931563

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid (CID 134214774) is 4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid is C#Cc1nc(N)c2ncn(C3CCC(C(=O)O)CC3)c2n1.
What is the InChIKey of 4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid?
The InChIKey is NDZPLOUUWXFHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-2-10-17-12(15)11-13(18-10)19(7-16-11)9-5-3-8(4-6-9)14(20)21/h1,7-9H,3-6H2,(H,20,21)(H2,15,17,18).
What are the key properties of 4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid?
4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid has a molecular weight of 285.31 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134214774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).