1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide

C16H23N5O — CID 176927591

IUPAC1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide
SMILESCC(C)c1nc(C(C)C)c2ncn(CC3(C(N)=O)CC3)c2n1
InChIInChI=1S/C16H23N5O/c1-9(2)11-12-14(20-13(19-11)10(3)4)21(8-18-12)7-16(5-6-16)15(17)22/h8-10H,5-7H2,1-4H3,(H2,17,22)
InChIKeyPKLCPJZJEGZIJK-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.34
Rot. Bonds5

About 1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide

1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 176927591) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide
PubChem CID176927591
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide
SMILESCC(C)c1nc(C(C)C)c2ncn(CC3(C(N)=O)CC3)c2n1
InChIInChI=1S/C16H23N5O/c1-9(2)11-12-14(20-13(19-11)10(3)4)21(8-18-12)7-16(5-6-16)15(17)22/h8-10H,5-7H2,1-4H3,(H2,17,22)
InChIKeyPKLCPJZJEGZIJK-UHFFFAOYSA-N
XLogP2.34
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine
CID 176927044
9-(oxolan-2-yl)-2,6-di(propan-2-yl)purine
CID 176926702
4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole
CID 176927861
1-[(5-methyl-4-propan-2-ylimidazol-1-yl)methyl]cyclopropan-1-ol
CID 176927365
amino-[1-[(2-ethyl-6-methylpurin-9-yl)methyl]cyclopropyl]methanol
CID 176928022
bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium
CID 68980854
ethyl 2,4-di(propan-2-yl)pyrimidine-5-carboxylate
CID 22831820
ethane;4-[(2-methyl-6-propan-2-ylpurin-9-yl)methyl]-1,3-thiazole
CID 176927566
2-amino-9-[[(1R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 163682461
2-(3-propan-2-yl-1,2,4-triazol-1-yl)acetamide
CID 130568827
[[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10302460
1-[(1-methylcyclobutyl)methyl]benzimidazole-4-carboxylic acid
CID 114109191

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide (CID 176927591) is 1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide is CC(C)c1nc(C(C)C)c2ncn(CC3(C(N)=O)CC3)c2n1.
What is the InChIKey of 1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is PKLCPJZJEGZIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-9(2)11-12-14(20-13(19-11)10(3)4)21(8-18-12)7-16(5-6-16)15(17)22/h8-10H,5-7H2,1-4H3,(H2,17,22).
What are the key properties of 1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide?
1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 176927591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).