4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile

C21H26N6 — CID 133290411

IUPAC4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(c3cc(N4CCCC4)ncn3)CC2)cc1
InChIInChI=1S/C21H26N6/c22-15-18-4-6-19(7-5-18)16-25-8-3-11-27(13-12-25)21-14-20(23-17-24-21)26-9-1-2-10-26/h4-7,14,17H,1-3,8-13,16H2
InChIKeyXSIZVVKBGRSCTF-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.66
Rot. Bonds4

About 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 133290411) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID133290411
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(c3cc(N4CCCC4)ncn3)CC2)cc1
InChIInChI=1S/C21H26N6/c22-15-18-4-6-19(7-5-18)16-25-8-3-11-27(13-12-25)21-14-20(23-17-24-21)26-9-1-2-10-26/h4-7,14,17H,1-3,8-13,16H2
InChIKeyXSIZVVKBGRSCTF-UHFFFAOYSA-N
XLogP2.66
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
1-ethyl-4-[6-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,4-diazepane
CID 166231873
6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine
CID 138022474
4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 31537774
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112862218
4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137267926
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
CID 126933710
4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 88990060
4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 154853553

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 133290411) is 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(c3cc(N4CCCC4)ncn3)CC2)cc1.
What is the InChIKey of 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is XSIZVVKBGRSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c22-15-18-4-6-19(7-5-18)16-25-8-3-11-27(13-12-25)21-14-20(23-17-24-21)26-9-1-2-10-26/h4-7,14,17H,1-3,8-13,16H2.
What are the key properties of 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 362.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 133290411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).