4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol

C16H23N5O — CID 140656132

IUPAC4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol
SMILESCC(=CCNc1nc(C2CCCCC2)nc2nc[nH]c12)CO
InChIInChI=1S/C16H23N5O/c1-11(9-22)7-8-17-15-13-16(19-10-18-13)21-14(20-15)12-5-3-2-4-6-12/h7,10,12,22H,2-6,8-9H2,1H3,(H2,17,18,19,20,21)
InChIKeyTXYWCNOIDWEKHD-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.75
Rot. Bonds5

About 4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol

4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol (PubChem CID 140656132) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol
PubChem CID140656132
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol
SMILESCC(=CCNc1nc(C2CCCCC2)nc2nc[nH]c12)CO
InChIInChI=1S/C16H23N5O/c1-11(9-22)7-8-17-15-13-16(19-10-18-13)21-14(20-15)12-5-3-2-4-6-12/h7,10,12,22H,2-6,8-9H2,1H3,(H2,17,18,19,20,21)
InChIKeyTXYWCNOIDWEKHD-UHFFFAOYSA-N
XLogP2.75
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol?
The IUPAC name of 4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol (CID 140656132) is 4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol.
What is the SMILES notation for 4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol?
The canonical SMILES for 4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol is CC(=CCNc1nc(C2CCCCC2)nc2nc[nH]c12)CO.
What is the InChIKey of 4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol?
The InChIKey is TXYWCNOIDWEKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-11(9-22)7-8-17-15-13-16(19-10-18-13)21-14(20-15)12-5-3-2-4-6-12/h7,10,12,22H,2-6,8-9H2,1H3,(H2,17,18,19,20,21).
What are the key properties of 4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol?
4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol has a molecular weight of 301.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclohexyl-7H-purin-6-yl)amino]-2-methylbut-2-en-1-ol is sourced from PubChem (CID 140656132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).