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

C34H42ClN7O — CID 163378286

IUPAC3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(CC5CCNC5)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C34H42ClN7O/c1-34(2,28-17-26(20-36)18-29(35)19-28)27-3-5-32(6-4-27)43-24-30-8-11-38-33(39-30)42-15-13-41(14-16-42)31-9-12-40(23-31)22-25-7-10-37-21-25/h3-6,8,11,17-19,25,31,37H,7,9-10,12-16,21-24H2,1-2H3
InChIKeyAJDXETCSICUAHD-UHFFFAOYSA-N
MW600.21 g/mol
LogP4.71
Rot. Bonds9

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

3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 163378286) 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-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID163378286
Molecular FormulaC34H42ClN7O
Molecular Weight600.21 g/mol
Exact Mass599.31
IUPAC Name3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(CC5CCNC5)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C34H42ClN7O/c1-34(2,28-17-26(20-36)18-29(35)19-28)27-3-5-32(6-4-27)43-24-30-8-11-38-33(39-30)42-15-13-41(14-16-42)31-9-12-40(23-31)22-25-7-10-37-21-25/h3-6,8,11,17-19,25,31,37H,7,9-10,12-16,21-24H2,1-2H3
InChIKeyAJDXETCSICUAHD-UHFFFAOYSA-N
XLogP4.71
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.21
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)pyrrolidin-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-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 163378286) is 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)pyrrolidin-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-(pyrrolidin-3-ylmethyl)pyrrolidin-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-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(CC5CCNC5)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is AJDXETCSICUAHD-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)43-24-30-8-11-38-33(39-30)42-15-13-41(14-16-42)31-9-12-40(23-31)22-25-7-10-37-21-25/h3-6,8,11,17-19,25,31,37H,7,9-10,12-16,21-24H2,1-2H3.
What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)pyrrolidin-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-(pyrrolidin-3-ylmethyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 163378286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).