N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide

C30H26N6O3 — CID 135484074

IUPACN-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide
SMILES[H]/N=C(/Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])c4ccccn4)cc3OC)o2)c(OC)c1)c1ccccn1
InChIInChI=1S/C30H26N6O3/c1-37-27-17-19(35-29(31)23-7-3-5-15-33-23)9-11-21(27)25-13-14-26(39-25)22-12-10-20(18-28(22)38-2)36-30(32)24-8-4-6-16-34-24/h3-18H,1-2H3,(H2,31,35)(H2,32,36)
InChIKeyYAVHQDDVZSIAQE-UHFFFAOYSA-N
MW518.58 g/mol
LogP6.30
Rot. Bonds8

About N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide

N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide (PubChem CID 135484074) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide
PubChem CID135484074
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC NameN-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide
SMILES[H]/N=C(/Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])c4ccccn4)cc3OC)o2)c(OC)c1)c1ccccn1
InChIInChI=1S/C30H26N6O3/c1-37-27-17-19(35-29(31)23-7-3-5-15-33-23)9-11-21(27)25-13-14-26(39-25)22-12-10-20(18-28(22)38-2)36-30(32)24-8-4-6-16-34-24/h3-18H,1-2H3,(H2,31,35)(H2,32,36)
InChIKeyYAVHQDDVZSIAQE-UHFFFAOYSA-N
XLogP6.30
TPSA129.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide?
The IUPAC name of N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide (CID 135484074) is N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide.
What is the SMILES notation for N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide?
The canonical SMILES for N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide is [H]/N=C(/Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])c4ccccn4)cc3OC)o2)c(OC)c1)c1ccccn1.
What is the InChIKey of N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide?
The InChIKey is YAVHQDDVZSIAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-37-27-17-19(35-29(31)23-7-3-5-15-33-23)9-11-21(27)25-13-14-26(39-25)22-12-10-20(18-28(22)38-2)36-30(32)24-8-4-6-16-34-24/h3-18H,1-2H3,(H2,31,35)(H2,32,36).
What are the key properties of N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide?
N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide has a molecular weight of 518.58 g/mol, XLogP of 6.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 135484074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).