4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile

C26H35N5 — CID 11663744

IUPAC4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCN2CCN(Cc3ccccc3)CC2)cc(C2CCCCCC2)n1
InChIInChI=1S/C26H35N5/c27-20-26-28-24(19-25(29-26)23-11-6-1-2-7-12-23)13-8-14-30-15-17-31(18-16-30)21-22-9-4-3-5-10-22/h3-5,9-10,19,23H,1-2,6-8,11-18,21H2
InChIKeyRVCKBRONBZXNIH-UHFFFAOYSA-N
MW417.60 g/mol
LogP4.54
Rot. Bonds7

About 4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile

4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile (PubChem CID 11663744) has the molecular formula C26H35N5 and a molecular weight of 417.60 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile
PubChem CID11663744
Molecular FormulaC26H35N5
Molecular Weight417.60 g/mol
Exact Mass417.29
IUPAC Name4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCN2CCN(Cc3ccccc3)CC2)cc(C2CCCCCC2)n1
InChIInChI=1S/C26H35N5/c27-20-26-28-24(19-25(29-26)23-11-6-1-2-7-12-23)13-8-14-30-15-17-31(18-16-30)21-22-9-4-3-5-10-22/h3-5,9-10,19,23H,1-2,6-8,11-18,21H2
InChIKeyRVCKBRONBZXNIH-UHFFFAOYSA-N
XLogP4.54
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile (CID 11663744) is 4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile is N#Cc1nc(CCCN2CCN(Cc3ccccc3)CC2)cc(C2CCCCCC2)n1.
What is the InChIKey of 4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile?
The InChIKey is RVCKBRONBZXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5/c27-20-26-28-24(19-25(29-26)23-11-6-1-2-7-12-23)13-8-14-30-15-17-31(18-16-30)21-22-9-4-3-5-10-22/h3-5,9-10,19,23H,1-2,6-8,11-18,21H2.
What are the key properties of 4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile?
4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile has a molecular weight of 417.60 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile is sourced from PubChem (CID 11663744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).