3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol

C31H28N6O2 — CID 67329208

About 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol

3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol (PubChem CID 67329208) has the molecular formula C31H28N6O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol.

Molecular Properties

• Compound Name: 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol
• PubChem CID: 67329208
• Molecular Formula: C31H28N6O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.23
• IUPAC Name: 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol
• SMILES: Oc1cccc(CNc2cc(-c3cncc(-c4cccc(N5CCOCC5)c4)c3)nc(-c3ccccn3)n2)c1
• InChI: InChI=1S/C31H28N6O2/c38-27-8-3-5-22(15-27)19-34-30-18-29(35-31(36-30)28-9-1-2-10-33-28)25-16-24(20-32-21-25)23-6-4-7-26(17-23)37-11-13-39-14-12-37/h1-10,15-18,20-21,38H,11-14,19H2,(H,34,35,36)
• InChIKey: FITPRIVAZJTTMP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol?

The IUPAC name of 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol (CID 67329208) is 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol.

What is the SMILES notation for 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol?

The canonical SMILES for 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol is Oc1cccc(CNc2cc(-c3cncc(-c4cccc(N5CCOCC5)c4)c3)nc(-c3ccccn3)n2)c1.

What is the InChIKey of 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol?

The InChIKey is FITPRIVAZJTTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2/c38-27-8-3-5-22(15-27)19-34-30-18-29(35-31(36-30)28-9-1-2-10-33-28)25-16-24(20-32-21-25)23-6-4-7-26(17-23)37-11-13-39-14-12-37/h1-10,15-18,20-21,38H,11-14,19H2,(H,34,35,36).

What are the key properties of 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol?

3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol has a molecular weight of 516.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 67329208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).