5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one

C26H27N5O2 — CID 143723444

IUPAC5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one
SMILES[H]/N=C/c1cc(-n2ccc3oc(-c4ccc(C)cn4)cc3c2=O)ccc1NCCN1CCCC1
InChIInChI=1S/C26H27N5O2/c1-18-4-6-23(29-17-18)25-15-21-24(33-25)8-12-31(26(21)32)20-5-7-22(19(14-20)16-27)28-9-13-30-10-2-3-11-30/h4-8,12,14-17,27-28H,2-3,9-11,13H2,1H3/b27-16+
InChIKeyXUICQIVNPVMRMF-JVWAILMASA-N
MW441.54 g/mol
LogP4.46
Rot. Bonds7

About 5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one

5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one (PubChem CID 143723444) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one
PubChem CID143723444
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one
SMILES[H]/N=C/c1cc(-n2ccc3oc(-c4ccc(C)cn4)cc3c2=O)ccc1NCCN1CCCC1
InChIInChI=1S/C26H27N5O2/c1-18-4-6-23(29-17-18)25-15-21-24(33-25)8-12-31(26(21)32)20-5-7-22(19(14-20)16-27)28-9-13-30-10-2-3-11-30/h4-8,12,14-17,27-28H,2-3,9-11,13H2,1H3/b27-16+
InChIKeyXUICQIVNPVMRMF-JVWAILMASA-N
XLogP4.46
TPSA87.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one?
The IUPAC name of 5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one (CID 143723444) is 5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one is [H]/N=C/c1cc(-n2ccc3oc(-c4ccc(C)cn4)cc3c2=O)ccc1NCCN1CCCC1.
What is the InChIKey of 5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one?
The InChIKey is XUICQIVNPVMRMF-JVWAILMASA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18-4-6-23(29-17-18)25-15-21-24(33-25)8-12-31(26(21)32)20-5-7-22(19(14-20)16-27)28-9-13-30-10-2-3-11-30/h4-8,12,14-17,27-28H,2-3,9-11,13H2,1H3/b27-16+.
What are the key properties of 5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one?
5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one has a molecular weight of 441.54 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one is sourced from PubChem (CID 143723444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).