N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine

C29H27N5O — CID 73355620

IUPACN-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine
SMILESCOc1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)nc1-c1ccccc1
InChIInChI=1S/C29H27N5O/c1-35-27-14-15-28(33-29(27)22-10-6-3-7-11-22)32-18-25-17-31-20-34(25)19-24-13-12-23(16-26(24)30)21-8-4-2-5-9-21/h2-17,20H,18-19,30H2,1H3,(H,32,33)
InChIKeyDVRLBQIIKFEDGA-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.86
Rot. Bonds8

About N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine

N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine (PubChem CID 73355620) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine.

Molecular Properties

Compound NameN-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine
PubChem CID73355620
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC NameN-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine
SMILESCOc1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)nc1-c1ccccc1
InChIInChI=1S/C29H27N5O/c1-35-27-14-15-28(33-29(27)22-10-6-3-7-11-22)32-18-25-17-31-20-34(25)19-24-13-12-23(16-26(24)30)21-8-4-2-5-9-21/h2-17,20H,18-19,30H2,1H3,(H,32,33)
InChIKeyDVRLBQIIKFEDGA-UHFFFAOYSA-N
XLogP5.86
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine?
The IUPAC name of N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine (CID 73355620) is N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine.
What is the SMILES notation for N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine?
The canonical SMILES for N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine is COc1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)nc1-c1ccccc1.
What is the InChIKey of N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine?
The InChIKey is DVRLBQIIKFEDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O/c1-35-27-14-15-28(33-29(27)22-10-6-3-7-11-22)32-18-25-17-31-20-34(25)19-24-13-12-23(16-26(24)30)21-8-4-2-5-9-21/h2-17,20H,18-19,30H2,1H3,(H,32,33).
What are the key properties of N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine?
N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine has a molecular weight of 461.57 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine is sourced from PubChem (CID 73355620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).