(E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C25H30N6O — CID 132766793

About (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 132766793) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 132766793
• Molecular Formula: C25H30N6O
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.25
• IUPAC Name: (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
• SMILES: Cc1nn(C)c(C)c1/C=C/C(=O)N1CCCC(Cc2cccc(Nc3ccccn3)n2)C1
• InChI: InChI=1S/C25H30N6O/c1-18-22(19(2)30(3)29-18)12-13-25(32)31-15-7-8-20(17-31)16-21-9-6-11-24(27-21)28-23-10-4-5-14-26-23/h4-6,9-14,20H,7-8,15-17H2,1-3H3,(H,26,27,28)/b13-12+
• InChIKey: ZYBVLPTZLZELOL-OUKQBFOZSA-N
• XLogP: 4.07
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 132766793) is (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1/C=C/C(=O)N1CCCC(Cc2cccc(Nc3ccccn3)n2)C1.

What is the InChIKey of (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is ZYBVLPTZLZELOL-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H30N6O/c1-18-22(19(2)30(3)29-18)12-13-25(32)31-15-7-8-20(17-31)16-21-9-6-11-24(27-21)28-23-10-4-5-14-26-23/h4-6,9-14,20H,7-8,15-17H2,1-3H3,(H,26,27,28)/b13-12+.

What are the key properties of (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

(E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 430.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 132766793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).