4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine

C32H32N6O — CID 71104604

IUPAC4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESc1ccc(-c2cccc(-c3ncc(-c4ccnc(Nc5cccc(OCCCN6CCCC6)c5)n4)[nH]3)c2)cc1
InChIInChI=1S/C32H32N6O/c1-2-9-24(10-3-1)25-11-6-12-26(21-25)31-34-23-30(36-31)29-15-16-33-32(37-29)35-27-13-7-14-28(22-27)39-20-8-19-38-17-4-5-18-38/h1-3,6-7,9-16,21-23H,4-5,8,17-20H2,(H,34,36)(H,33,35,37)
InChIKeyBNYJBYXBRAQWMA-UHFFFAOYSA-N
MW516.65 g/mol
LogP6.81
Rot. Bonds10

About 4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine

4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine (PubChem CID 71104604) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine
PubChem CID71104604
Molecular FormulaC32H32N6O
Molecular Weight516.65 g/mol
Exact Mass516.26
IUPAC Name4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESc1ccc(-c2cccc(-c3ncc(-c4ccnc(Nc5cccc(OCCCN6CCCC6)c5)n4)[nH]3)c2)cc1
InChIInChI=1S/C32H32N6O/c1-2-9-24(10-3-1)25-11-6-12-26(21-25)31-34-23-30(36-31)29-15-16-33-32(37-29)35-27-13-7-14-28(22-27)39-20-8-19-38-17-4-5-18-38/h1-3,6-7,9-16,21-23H,4-5,8,17-20H2,(H,34,36)(H,33,35,37)
InChIKeyBNYJBYXBRAQWMA-UHFFFAOYSA-N
XLogP6.81
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine (CID 71104604) is 4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine is c1ccc(-c2cccc(-c3ncc(-c4ccnc(Nc5cccc(OCCCN6CCCC6)c5)n4)[nH]3)c2)cc1.
What is the InChIKey of 4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine?
The InChIKey is BNYJBYXBRAQWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O/c1-2-9-24(10-3-1)25-11-6-12-26(21-25)31-34-23-30(36-31)29-15-16-33-32(37-29)35-27-13-7-14-28(22-27)39-20-8-19-38-17-4-5-18-38/h1-3,6-7,9-16,21-23H,4-5,8,17-20H2,(H,34,36)(H,33,35,37).
What are the key properties of 4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine?
4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine has a molecular weight of 516.65 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71104604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).