4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile

C21H26N6O — CID 130274681

IUPAC4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C21H26N6O/c1-15(28)26-8-10-27(11-9-26)18-5-3-17(4-6-18)25-21-19-12-16(13-22)2-7-20(19)23-14-24-21/h2,7,12,14,17-18H,3-6,8-11H2,1H3,(H,23,24,25)
InChIKeyUDRVLWWCRZFRSU-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.39
Rot. Bonds3

About 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile

4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile (PubChem CID 130274681) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
PubChem CID130274681
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C21H26N6O/c1-15(28)26-8-10-27(11-9-26)18-5-3-17(4-6-18)25-21-19-12-16(13-22)2-7-20(19)23-14-24-21/h2,7,12,14,17-18H,3-6,8-11H2,1H3,(H,23,24,25)
InChIKeyUDRVLWWCRZFRSU-UHFFFAOYSA-N
XLogP2.39
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile (CID 130274681) is 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile is CC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1.
What is the InChIKey of 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The InChIKey is UDRVLWWCRZFRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-15(28)26-8-10-27(11-9-26)18-5-3-17(4-6-18)25-21-19-12-16(13-22)2-7-20(19)23-14-24-21/h2,7,12,14,17-18H,3-6,8-11H2,1H3,(H,23,24,25).
What are the key properties of 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile has a molecular weight of 378.48 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 130274681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).