butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate

C17H24N4O2 — CID 67513690

IUPACbutyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C17H24N4O2/c1-2-3-10-23-17(22)13-6-4-12(5-7-13)14-11-15(18)21-16(20-14)8-9-19-21/h8-9,11-13H,2-7,10,18H2,1H3
InChIKeyOFDGNTQXOVXSBX-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.93
Rot. Bonds5

About butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate

butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (PubChem CID 67513690) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
PubChem CID67513690
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Namebutyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C17H24N4O2/c1-2-3-10-23-17(22)13-6-4-12(5-7-13)14-11-15(18)21-16(20-14)8-9-19-21/h8-9,11-13H,2-7,10,18H2,1H3
InChIKeyOFDGNTQXOVXSBX-UHFFFAOYSA-N
XLogP2.93
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (CID 67513690) is butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1.
What is the InChIKey of butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The InChIKey is OFDGNTQXOVXSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-3-10-23-17(22)13-6-4-12(5-7-13)14-11-15(18)21-16(20-14)8-9-19-21/h8-9,11-13H,2-7,10,18H2,1H3.
What are the key properties of butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 67513690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).