1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one

C27H36N6O — CID 154969323

IUPAC1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one
SMILESO=c1c(NCc2ccccn2)nccn1Cc1ccc(CNCCCNC2CCCCC2)cc1
InChIInChI=1S/C27H36N6O/c34-27-26(32-20-25-9-4-5-15-30-25)31-17-18-33(27)21-23-12-10-22(11-13-23)19-28-14-6-16-29-24-7-2-1-3-8-24/h4-5,9-13,15,17-18,24,28-29H,1-3,6-8,14,16,19-21H2,(H,31,32)
InChIKeyNBFQKOZHWLLKAL-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.70
Rot. Bonds12

About 1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one

1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one (PubChem CID 154969323) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one
PubChem CID154969323
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one
SMILESO=c1c(NCc2ccccn2)nccn1Cc1ccc(CNCCCNC2CCCCC2)cc1
InChIInChI=1S/C27H36N6O/c34-27-26(32-20-25-9-4-5-15-30-25)31-17-18-33(27)21-23-12-10-22(11-13-23)19-28-14-6-16-29-24-7-2-1-3-8-24/h4-5,9-13,15,17-18,24,28-29H,1-3,6-8,14,16,19-21H2,(H,31,32)
InChIKeyNBFQKOZHWLLKAL-UHFFFAOYSA-N
XLogP3.70
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one?
The IUPAC name of 1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one (CID 154969323) is 1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one.
What is the SMILES notation for 1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one?
The canonical SMILES for 1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one is O=c1c(NCc2ccccn2)nccn1Cc1ccc(CNCCCNC2CCCCC2)cc1.
What is the InChIKey of 1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one?
The InChIKey is NBFQKOZHWLLKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O/c34-27-26(32-20-25-9-4-5-15-30-25)31-17-18-33(27)21-23-12-10-22(11-13-23)19-28-14-6-16-29-24-7-2-1-3-8-24/h4-5,9-13,15,17-18,24,28-29H,1-3,6-8,14,16,19-21H2,(H,31,32).
What are the key properties of 1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one?
1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one has a molecular weight of 460.63 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one is sourced from PubChem (CID 154969323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).