5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine

C22H30FN7O — CID 11510177

IUPAC5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCCNCC3)nc(Nc3ccc(F)cc3)c21
InChIInChI=1S/C22H30FN7O/c1-3-18-19-20(30(28-18)14-15-31-4-2)21(25-17-8-6-16(23)7-9-17)27-22(26-19)29-12-5-10-24-11-13-29/h6-9,24H,3-5,10-15H2,1-2H3,(H,25,26,27)
InChIKeyGLMQUPDEVTYSIW-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.11
Rot. Bonds8

About 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11510177) has the molecular formula C22H30FN7O and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID11510177
Molecular FormulaC22H30FN7O
Molecular Weight427.53 g/mol
Exact Mass427.25
IUPAC Name5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCCNCC3)nc(Nc3ccc(F)cc3)c21
InChIInChI=1S/C22H30FN7O/c1-3-18-19-20(30(28-18)14-15-31-4-2)21(25-17-8-6-16(23)7-9-17)27-22(26-19)29-12-5-10-24-11-13-29/h6-9,24H,3-5,10-15H2,1-2H3,(H,25,26,27)
InChIKeyGLMQUPDEVTYSIW-UHFFFAOYSA-N
XLogP3.11
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 11510177) is 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(CC)c2nc(N3CCCNCC3)nc(Nc3ccc(F)cc3)c21.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is GLMQUPDEVTYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7O/c1-3-18-19-20(30(28-18)14-15-31-4-2)21(25-17-8-6-16(23)7-9-17)27-22(26-19)29-12-5-10-24-11-13-29/h6-9,24H,3-5,10-15H2,1-2H3,(H,25,26,27).
What are the key properties of 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 427.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-fluorophenyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11510177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).