5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

C24H34N8O2 — CID 69368889

IUPAC5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(COCC)c2nc(N3C[C@@H]4C[C@H]3CN4)nc(Nc3cccc(CC)n3)c21
InChIInChI=1S/C24H34N8O2/c1-4-16-8-7-9-20(26-16)27-23-22-21(19(15-34-6-3)30-32(22)10-11-33-5-2)28-24(29-23)31-14-17-12-18(31)13-25-17/h7-9,17-18,25H,4-6,10-15H2,1-3H3,(H,26,27,28,29)/t17-,18-/m0/s1
InChIKeyBXNGPIIKDFLEGG-ROUUACIJSA-N
MW466.59 g/mol
LogP2.65
Rot. Bonds11

About 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69368889) has the molecular formula C24H34N8O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID69368889
Molecular FormulaC24H34N8O2
Molecular Weight466.59 g/mol
Exact Mass466.28
IUPAC Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(COCC)c2nc(N3C[C@@H]4C[C@H]3CN4)nc(Nc3cccc(CC)n3)c21
InChIInChI=1S/C24H34N8O2/c1-4-16-8-7-9-20(26-16)27-23-22-21(19(15-34-6-3)30-32(22)10-11-33-5-2)28-24(29-23)31-14-17-12-18(31)13-25-17/h7-9,17-18,25H,4-6,10-15H2,1-3H3,(H,26,27,28,29)/t17-,18-/m0/s1
InChIKeyBXNGPIIKDFLEGG-ROUUACIJSA-N
XLogP2.65
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 69368889) is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(COCC)c2nc(N3C[C@@H]4C[C@H]3CN4)nc(Nc3cccc(CC)n3)c21.
What is the InChIKey of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is BXNGPIIKDFLEGG-ROUUACIJSA-N. The full InChI is InChI=1S/C24H34N8O2/c1-4-16-8-7-9-20(26-16)27-23-22-21(19(15-34-6-3)30-32(22)10-11-33-5-2)28-24(29-23)31-14-17-12-18(31)13-25-17/h7-9,17-18,25H,4-6,10-15H2,1-3H3,(H,26,27,28,29)/t17-,18-/m0/s1.
What are the key properties of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 466.59 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 69368889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).