4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine

C21H26N8O2 — CID 156562778

IUPAC4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine
SMILESCCOc1nc(-c2cnn(N)c2)cnc1N1CC2CC(C1)N2Cc1ccc(OC)nc1
InChIInChI=1S/C21H26N8O2/c1-3-31-21-20(24-9-18(26-21)15-8-25-29(22)11-15)27-12-16-6-17(13-27)28(16)10-14-4-5-19(30-2)23-7-14/h4-5,7-9,11,16-17H,3,6,10,12-13,22H2,1-2H3
InChIKeyLKXNFXCEXQZXBT-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.32
Rot. Bonds7

About 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine

4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine (PubChem CID 156562778) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine.

Molecular Properties

Compound Name4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine
PubChem CID156562778
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine
SMILESCCOc1nc(-c2cnn(N)c2)cnc1N1CC2CC(C1)N2Cc1ccc(OC)nc1
InChIInChI=1S/C21H26N8O2/c1-3-31-21-20(24-9-18(26-21)15-8-25-29(22)11-15)27-12-16-6-17(13-27)28(16)10-14-4-5-19(30-2)23-7-14/h4-5,7-9,11,16-17H,3,6,10,12-13,22H2,1-2H3
InChIKeyLKXNFXCEXQZXBT-UHFFFAOYSA-N
XLogP1.32
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine?
The IUPAC name of 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine (CID 156562778) is 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine.
What is the SMILES notation for 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine?
The canonical SMILES for 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine is CCOc1nc(-c2cnn(N)c2)cnc1N1CC2CC(C1)N2Cc1ccc(OC)nc1.
What is the InChIKey of 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine?
The InChIKey is LKXNFXCEXQZXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-3-31-21-20(24-9-18(26-21)15-8-25-29(22)11-15)27-12-16-6-17(13-27)28(16)10-14-4-5-19(30-2)23-7-14/h4-5,7-9,11,16-17H,3,6,10,12-13,22H2,1-2H3.
What are the key properties of 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine?
4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine has a molecular weight of 422.49 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine is sourced from PubChem (CID 156562778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).