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

C30H35ClN6O — CID 163378353

IUPAC3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCNCC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C30H35ClN6O/c1-30(2,24-17-22(20-32)18-25(31)19-24)23-3-5-28(6-4-23)38-21-26-7-12-34-29(35-26)37-15-13-36(14-16-37)27-8-10-33-11-9-27/h3-7,12,17-19,27,33H,8-11,13-16,21H2,1-2H3
InChIKeyAIVHLNXFEBWYAO-UHFFFAOYSA-N
MW531.10 g/mol
LogP4.78
Rot. Bonds7

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

3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 163378353) has the molecular formula C30H35ClN6O and a molecular weight of 531.10 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID163378353
Molecular FormulaC30H35ClN6O
Molecular Weight531.10 g/mol
Exact Mass530.26
IUPAC Name3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCNCC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C30H35ClN6O/c1-30(2,24-17-22(20-32)18-25(31)19-24)23-3-5-28(6-4-23)38-21-26-7-12-34-29(35-26)37-15-13-36(14-16-37)27-8-10-33-11-9-27/h3-7,12,17-19,27,33H,8-11,13-16,21H2,1-2H3
InChIKeyAIVHLNXFEBWYAO-UHFFFAOYSA-N
XLogP4.78
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.10
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 163378353) is 3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCNCC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is AIVHLNXFEBWYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O/c1-30(2,24-17-22(20-32)18-25(31)19-24)23-3-5-28(6-4-23)38-21-26-7-12-34-29(35-26)37-15-13-36(14-16-37)27-8-10-33-11-9-27/h3-7,12,17-19,27,33H,8-11,13-16,21H2,1-2H3.
What are the key properties of 3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 531.10 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 163378353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).