6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine

C20H22N6 — CID 123347121

IUPAC6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine
SMILESCc1cc(C2CC2)n(-c2ccc(NCCn3[nH]c4ccccc43)cn2)n1
InChIInChI=1S/C20H22N6/c1-14-12-19(15-6-7-15)26(23-14)20-9-8-16(13-22-20)21-10-11-25-18-5-3-2-4-17(18)24-25/h2-5,8-9,12-13,15,21,24H,6-7,10-11H2,1H3
InChIKeySXVJCOROSYAWSA-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.85
Rot. Bonds6

About 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine

6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine (PubChem CID 123347121) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine.

Molecular Properties

Compound Name6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine
PubChem CID123347121
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine
SMILESCc1cc(C2CC2)n(-c2ccc(NCCn3[nH]c4ccccc43)cn2)n1
InChIInChI=1S/C20H22N6/c1-14-12-19(15-6-7-15)26(23-14)20-9-8-16(13-22-20)21-10-11-25-18-5-3-2-4-17(18)24-25/h2-5,8-9,12-13,15,21,24H,6-7,10-11H2,1H3
InChIKeySXVJCOROSYAWSA-UHFFFAOYSA-N
XLogP3.85
TPSA63.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine?
The IUPAC name of 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine (CID 123347121) is 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine.
What is the SMILES notation for 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine?
The canonical SMILES for 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine is Cc1cc(C2CC2)n(-c2ccc(NCCn3[nH]c4ccccc43)cn2)n1.
What is the InChIKey of 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine?
The InChIKey is SXVJCOROSYAWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-14-12-19(15-6-7-15)26(23-14)20-9-8-16(13-22-20)21-10-11-25-18-5-3-2-4-17(18)24-25/h2-5,8-9,12-13,15,21,24H,6-7,10-11H2,1H3.
What are the key properties of 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine?
6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine has a molecular weight of 346.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyclopropyl-3-methylpyrazol-1-yl)-N-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethyl]pyridin-3-amine is sourced from PubChem (CID 123347121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).