3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C34H42ClN7O — CID 163378165

About 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 163378165) has the molecular formula C34H42ClN7O and a molecular weight of 600.21 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 163378165
• Molecular Formula: C34H42ClN7O
• Molecular Weight: 600.21 g/mol
• Exact Mass: 599.31
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CC(C)(c1ccc(OCc2ccnc(N3CCN(C4CN(CC5CCNCC5)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C34H42ClN7O/c1-34(2,28-17-26(20-36)18-29(35)19-28)27-3-5-32(6-4-27)43-24-30-9-12-38-33(39-30)42-15-13-41(14-16-42)31-22-40(23-31)21-25-7-10-37-11-8-25/h3-6,9,12,17-19,25,31,37H,7-8,10-11,13-16,21-24H2,1-2H3
• InChIKey: WJXIDYRYKSABPM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.21
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 163378165) is 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCN(C4CN(CC5CCNCC5)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.

What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is WJXIDYRYKSABPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN7O/c1-34(2,28-17-26(20-36)18-29(35)19-28)27-3-5-32(6-4-27)43-24-30-9-12-38-33(39-30)42-15-13-41(14-16-42)31-22-40(23-31)21-25-7-10-37-11-8-25/h3-6,9,12,17-19,25,31,37H,7-8,10-11,13-16,21-24H2,1-2H3.

What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 600.21 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 163378165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).