3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C23H24N6O — CID 171147541

IUPAC3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccnc1)N1CCCC(Cc2cnc(Nc3ccccn3)cn2)C1
InChIInChI=1S/C23H24N6O/c30-23(9-8-18-5-3-10-24-14-18)29-12-4-6-19(17-29)13-20-15-27-22(16-26-20)28-21-7-1-2-11-25-21/h1-3,5,7-11,14-16,19H,4,6,12-13,17H2,(H,25,27,28)
InChIKeyIPPQEKMDLDMDDX-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.50
Rot. Bonds6

About 3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one

3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171147541) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID171147541
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccnc1)N1CCCC(Cc2cnc(Nc3ccccn3)cn2)C1
InChIInChI=1S/C23H24N6O/c30-23(9-8-18-5-3-10-24-14-18)29-12-4-6-19(17-29)13-20-15-27-22(16-26-20)28-21-7-1-2-11-25-21/h1-3,5,7-11,14-16,19H,4,6,12-13,17H2,(H,25,27,28)
InChIKeyIPPQEKMDLDMDDX-UHFFFAOYSA-N
XLogP3.50
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 171147541) is 3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1cccnc1)N1CCCC(Cc2cnc(Nc3ccccn3)cn2)C1.
What is the InChIKey of 3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IPPQEKMDLDMDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c30-23(9-8-18-5-3-10-24-14-18)29-12-4-6-19(17-29)13-20-15-27-22(16-26-20)28-21-7-1-2-11-25-21/h1-3,5,7-11,14-16,19H,4,6,12-13,17H2,(H,25,27,28).
What are the key properties of 3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 400.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171147541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).