2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

C19H28N4O5 — CID 66587193

IUPAC2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC(=O)C1(OCCOC)CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C19H28N4O5/c1-25-9-11-27-18(24)19(28-12-10-26-2)6-3-14(4-7-19)15-13-16(20)23-17(22-15)5-8-21-23/h5,8,13-14H,3-4,6-7,9-12,20H2,1-2H3
InChIKeyKJSICVGQEKPNMJ-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.56
Rot. Bonds9

About 2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 66587193) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
PubChem CID66587193
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC(=O)C1(OCCOC)CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C19H28N4O5/c1-25-9-11-27-18(24)19(28-12-10-26-2)6-3-14(4-7-19)15-13-16(20)23-17(22-15)5-8-21-23/h5,8,13-14H,3-4,6-7,9-12,20H2,1-2H3
InChIKeyKJSICVGQEKPNMJ-UHFFFAOYSA-N
XLogP1.56
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 66587193) is 2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is COCCOC(=O)C1(OCCOC)CCC(c2cc(N)n3nccc3n2)CC1.
What is the InChIKey of 2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The InChIKey is KJSICVGQEKPNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-25-9-11-27-18(24)19(28-12-10-26-2)6-3-14(4-7-19)15-13-16(20)23-17(22-15)5-8-21-23/h5,8,13-14H,3-4,6-7,9-12,20H2,1-2H3.
What are the key properties of 2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 66587193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).