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

C21H27N5O2S — CID 130274604

IUPAC4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCS(=O)(=O)C1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C21H27N5O2S/c1-29(27,28)18-8-10-26(11-9-18)17-5-3-16(4-6-17)25-21-19-12-15(13-22)2-7-20(19)23-14-24-21/h2,7,12,14,16-18H,3-6,8-11H2,1H3,(H,23,24,25)
InChIKeySVVVDYSKBCFPEQ-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.73
Rot. Bonds4

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

4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile (PubChem CID 130274604) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
PubChem CID130274604
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCS(=O)(=O)C1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C21H27N5O2S/c1-29(27,28)18-8-10-26(11-9-18)17-5-3-16(4-6-17)25-21-19-12-15(13-22)2-7-20(19)23-14-24-21/h2,7,12,14,16-18H,3-6,8-11H2,1H3,(H,23,24,25)
InChIKeySVVVDYSKBCFPEQ-UHFFFAOYSA-N
XLogP2.73
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile (CID 130274604) is 4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile is CS(=O)(=O)C1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1.
What is the InChIKey of 4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The InChIKey is SVVVDYSKBCFPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-29(27,28)18-8-10-26(11-9-18)17-5-3-16(4-6-17)25-21-19-12-15(13-22)2-7-20(19)23-14-24-21/h2,7,12,14,16-18H,3-6,8-11H2,1H3,(H,23,24,25).
What are the key properties of 4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile has a molecular weight of 413.55 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylsulfonylpiperidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 130274604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).