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

C23H28N6O — CID 121261640

IUPAC4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESN#Cc1ccc2ncnc(NC3CCC(N4CCN(C(=O)C5CC5)CC4)CC3)c2c1
InChIInChI=1S/C23H28N6O/c24-14-16-1-8-21-20(13-16)22(26-15-25-21)27-18-4-6-19(7-5-18)28-9-11-29(12-10-28)23(30)17-2-3-17/h1,8,13,15,17-19H,2-7,9-12H2,(H,25,26,27)
InChIKeyVRCZQXYTUOQTPX-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.78
Rot. Bonds4

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

4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile (PubChem CID 121261640) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
PubChem CID121261640
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESN#Cc1ccc2ncnc(NC3CCC(N4CCN(C(=O)C5CC5)CC4)CC3)c2c1
InChIInChI=1S/C23H28N6O/c24-14-16-1-8-21-20(13-16)22(26-15-25-21)27-18-4-6-19(7-5-18)28-9-11-29(12-10-28)23(30)17-2-3-17/h1,8,13,15,17-19H,2-7,9-12H2,(H,25,26,27)
InChIKeyVRCZQXYTUOQTPX-UHFFFAOYSA-N
XLogP2.78
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile (CID 121261640) is 4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile is N#Cc1ccc2ncnc(NC3CCC(N4CCN(C(=O)C5CC5)CC4)CC3)c2c1.
What is the InChIKey of 4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The InChIKey is VRCZQXYTUOQTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c24-14-16-1-8-21-20(13-16)22(26-15-25-21)27-18-4-6-19(7-5-18)28-9-11-29(12-10-28)23(30)17-2-3-17/h1,8,13,15,17-19H,2-7,9-12H2,(H,25,26,27).
What are the key properties of 4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile has a molecular weight of 404.52 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 121261640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).