2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile

C23H29N7O — CID 60500892

IUPAC2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(CCC(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C23H29N7O/c24-19-20-5-1-2-6-21(20)28-11-4-10-27(13-14-28)12-7-22(31)29-15-17-30(18-16-29)23-25-8-3-9-26-23/h1-3,5-6,8-9H,4,7,10-18H2
InChIKeyCWJOTSHBYFMNIP-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.60
Rot. Bonds5

About 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 60500892) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID60500892
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(CCC(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C23H29N7O/c24-19-20-5-1-2-6-21(20)28-11-4-10-27(13-14-28)12-7-22(31)29-15-17-30(18-16-29)23-25-8-3-9-26-23/h1-3,5-6,8-9H,4,7,10-18H2
InChIKeyCWJOTSHBYFMNIP-UHFFFAOYSA-N
XLogP1.60
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109029805
2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 56813037
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
CID 133354950
1-(4-aminopiperidin-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 39311838
4-[4-(2-cyanophenyl)piperazin-1-yl]butanamide
CID 68545719
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
CID 69145059
N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 60500646
4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile
CID 133354904

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile (CID 60500892) is 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(CCC(=O)N2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is CWJOTSHBYFMNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c24-19-20-5-1-2-6-21(20)28-11-4-10-27(13-14-28)12-7-22(31)29-15-17-30(18-16-29)23-25-8-3-9-26-23/h1-3,5-6,8-9H,4,7,10-18H2.
What are the key properties of 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 419.53 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 60500892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).