3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol

C33H33N7O — CID 24863717

About 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol

3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol (PubChem CID 24863717) has the molecular formula C33H33N7O and a molecular weight of 543.68 g/mol. Its IUPAC name is 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol.

Molecular Properties

• Compound Name: 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol
• PubChem CID: 24863717
• Molecular Formula: C33H33N7O
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.27
• IUPAC Name: 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol
• SMILES: CN1CCN(Cc2ccc(-c3cncc(-c4cc(NCc5cccc(O)c5)nc(-c5ccccn5)n4)c3)cc2)CC1
• InChI: InChI=1S/C33H33N7O/c1-39-13-15-40(16-14-39)23-24-8-10-26(11-9-24)27-18-28(22-34-21-27)31-19-32(36-20-25-5-4-6-29(41)17-25)38-33(37-31)30-7-2-3-12-35-30/h2-12,17-19,21-22,41H,13-16,20,23H2,1H3,(H,36,37,38)
• InChIKey: FEGVJRCZQIVSGN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol?

The IUPAC name of 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol (CID 24863717) is 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol.

What is the SMILES notation for 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol?

The canonical SMILES for 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol is CN1CCN(Cc2ccc(-c3cncc(-c4cc(NCc5cccc(O)c5)nc(-c5ccccn5)n4)c3)cc2)CC1.

What is the InChIKey of 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol?

The InChIKey is FEGVJRCZQIVSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O/c1-39-13-15-40(16-14-39)23-24-8-10-26(11-9-24)27-18-28(22-34-21-27)31-19-32(36-20-25-5-4-6-29(41)17-25)38-33(37-31)30-7-2-3-12-35-30/h2-12,17-19,21-22,41H,13-16,20,23H2,1H3,(H,36,37,38).

What are the key properties of 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol?

3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol has a molecular weight of 543.68 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-2-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 24863717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).