1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

C28H26N6 — CID 134312493

About 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (PubChem CID 134312493) has the molecular formula C28H26N6 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
• PubChem CID: 134312493
• Molecular Formula: C28H26N6
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.22
• IUPAC Name: 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
• SMILES: Cc1cccc(-c2nccc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)c1
• InChI: InChI=1S/C28H26N6/c1-19-6-5-9-22(16-19)25-26-24(12-15-31-25)28(34-27(33-26)21-10-13-30-14-11-21)32-18-23(29)17-20-7-3-2-4-8-20/h2-16,23H,17-18,29H2,1H3,(H,32,33,34)
• InChIKey: VGQKTMFBWNWJRY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 89.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?

The IUPAC name of 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (CID 134312493) is 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.

What is the SMILES notation for 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?

The canonical SMILES for 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is Cc1cccc(-c2nccc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)c1.

What is the InChIKey of 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?

The InChIKey is VGQKTMFBWNWJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6/c1-19-6-5-9-22(16-19)25-26-24(12-15-31-25)28(34-27(33-26)21-10-13-30-14-11-21)32-18-23(29)17-20-7-3-2-4-8-20/h2-16,23H,17-18,29H2,1H3,(H,32,33,34).

What are the key properties of 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?

1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 446.56 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 134312493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).