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

C34H34N6O3 — CID 135530739

IUPACN-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-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(C)C)o2)c(OC(C)C)c1)c1ccccn1
InChIInChI=1S/C34H34N6O3/c1-21(2)41-31-19-23(39-33(35)27-9-5-7-17-37-27)11-13-25(31)29-15-16-30(43-29)26-14-12-24(20-32(26)42-22(3)4)40-34(36)28-10-6-8-18-38-28/h5-22H,1-4H3,(H2,35,39)(H2,36,40)
InChIKeyQCFKWNGTLZQXRE-UHFFFAOYSA-N
MW574.69 g/mol
LogP7.85
Rot. Bonds10

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

N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide (PubChem CID 135530739) has the molecular formula C34H34N6O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide
PubChem CID135530739
Molecular FormulaC34H34N6O3
Molecular Weight574.69 g/mol
Exact Mass574.27
IUPAC NameN-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-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(C)C)o2)c(OC(C)C)c1)c1ccccn1
InChIInChI=1S/C34H34N6O3/c1-21(2)41-31-19-23(39-33(35)27-9-5-7-17-37-27)11-13-25(31)29-15-16-30(43-29)26-14-12-24(20-32(26)42-22(3)4)40-34(36)28-10-6-8-18-38-28/h5-22H,1-4H3,(H2,35,39)(H2,36,40)
InChIKeyQCFKWNGTLZQXRE-UHFFFAOYSA-N
XLogP7.85
TPSA129.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 57.85
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-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide?
The IUPAC name of N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide (CID 135530739) is N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide.
What is the SMILES notation for N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide?
The canonical SMILES for N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-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(C)C)o2)c(OC(C)C)c1)c1ccccn1.
What is the InChIKey of N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide?
The InChIKey is QCFKWNGTLZQXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O3/c1-21(2)41-31-19-23(39-33(35)27-9-5-7-17-37-27)11-13-25(31)29-15-16-30(43-29)26-14-12-24(20-32(26)42-22(3)4)40-34(36)28-10-6-8-18-38-28/h5-22H,1-4H3,(H2,35,39)(H2,36,40).
What are the key properties of N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide?
N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide has a molecular weight of 574.69 g/mol, XLogP of 7.85, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 135530739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).