1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

C21H22N6O2 — CID 134209823

IUPAC1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESC#Cc1nc(N)c2ncn(C3(C(=O)Nc4cccc(OC)c4)CCCCC3)c2n1
InChIInChI=1S/C21H22N6O2/c1-3-16-25-18(22)17-19(26-16)27(13-23-17)21(10-5-4-6-11-21)20(28)24-14-8-7-9-15(12-14)29-2/h1,7-9,12-13H,4-6,10-11H2,2H3,(H,24,28)(H2,22,25,26)
InChIKeyZPZUSCCPDVIJAV-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.70
Rot. Bonds4

About 1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 134209823) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID134209823
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESC#Cc1nc(N)c2ncn(C3(C(=O)Nc4cccc(OC)c4)CCCCC3)c2n1
InChIInChI=1S/C21H22N6O2/c1-3-16-25-18(22)17-19(26-16)27(13-23-17)21(10-5-4-6-11-21)20(28)24-14-8-7-9-15(12-14)29-2/h1,7-9,12-13H,4-6,10-11H2,2H3,(H,24,28)(H2,22,25,26)
InChIKeyZPZUSCCPDVIJAV-UHFFFAOYSA-N
XLogP2.70
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(3-methoxyphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119261882
N-(3-methoxyphenyl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972063
3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide
CID 134214697
4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214617
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
N-(3-methoxyphenyl)-1-phenylcyclopentane-1-carboxamide
CID 1455676
4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214691
1-[1-(hydroxymethyl)cyclohexyl]-3-(3-methoxyphenyl)urea
CID 62521313
N-(6-amino-3-pyridinyl)-1-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 119515549
4-amino-N-(3-methoxyphenyl)oxane-4-carboxamide
CID 115293571
(1-aminocyclopentyl)methyl N-(3-methoxyphenyl)carbamate
CID 79337035
1-[1-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 62520319

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (CID 134209823) is 1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is C#Cc1nc(N)c2ncn(C3(C(=O)Nc4cccc(OC)c4)CCCCC3)c2n1.
What is the InChIKey of 1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is ZPZUSCCPDVIJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-3-16-25-18(22)17-19(26-16)27(13-23-17)21(10-5-4-6-11-21)20(28)24-14-8-7-9-15(12-14)29-2/h1,7-9,12-13H,4-6,10-11H2,2H3,(H,24,28)(H2,22,25,26).
What are the key properties of 1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-ethynylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134209823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).