[amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine

C50H38N4S — CID 155470472

About [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine

[amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine (PubChem CID 155470472) has the molecular formula C50H38N4S and a molecular weight of 726.95 g/mol. Its IUPAC name is [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine.

Molecular Properties

• Compound Name: [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine
• PubChem CID: 155470472
• Molecular Formula: C50H38N4S
• Molecular Weight: 726.95 g/mol
• Exact Mass: 726.28
• IUPAC Name: [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine
• SMILES: NC(SC(N)c1ccccc1-c1ccc2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3)cc2c1)c1ccccc1
• InChI: InChI=1S/C50H38N4S/c51-48(36-15-5-2-6-16-36)55-49(52)45-21-10-9-20-44(45)40-26-23-34-22-25-39(30-43(34)31-40)38-18-11-19-41(28-38)47-32-46(35-13-3-1-4-14-35)53-50(54-47)42-27-24-33-12-7-8-17-37(33)29-42/h1-32,48-49H,51-52H2
• InChIKey: QMEMMRHQQWWMCO-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.95
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine?

The IUPAC name of [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine (CID 155470472) is [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine.

What is the SMILES notation for [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine?

The canonical SMILES for [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine is NC(SC(N)c1ccccc1-c1ccc2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3)cc2c1)c1ccccc1.

What is the InChIKey of [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine?

The InChIKey is QMEMMRHQQWWMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4S/c51-48(36-15-5-2-6-16-36)55-49(52)45-21-10-9-20-44(45)40-26-23-34-22-25-39(30-43(34)31-40)38-18-11-19-41(28-38)47-32-46(35-13-3-1-4-14-35)53-50(54-47)42-27-24-33-12-7-8-17-37(33)29-42/h1-32,48-49H,51-52H2.

What are the key properties of [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine?

[amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine has a molecular weight of 726.95 g/mol, XLogP of 12.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[2-[7-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]methyl]sulfanyl-phenylmethanamine is sourced from PubChem (CID 155470472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).