4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile

C22H26F2N6O — CID 130274685

IUPAC4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCC(F)(F)C(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C22H26F2N6O/c1-22(23,24)21(31)30-10-8-29(9-11-30)17-5-3-16(4-6-17)28-20-18-12-15(13-25)2-7-19(18)26-14-27-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,26,27,28)
InChIKeyYIEFAXYQRPPJJN-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.02
Rot. Bonds4

About 4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile

4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile (PubChem CID 130274685) has the molecular formula C22H26F2N6O and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
PubChem CID130274685
Molecular FormulaC22H26F2N6O
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCC(F)(F)C(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C22H26F2N6O/c1-22(23,24)21(31)30-10-8-29(9-11-30)17-5-3-16(4-6-17)28-20-18-12-15(13-25)2-7-19(18)26-14-27-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,26,27,28)
InChIKeyYIEFAXYQRPPJJN-UHFFFAOYSA-N
XLogP3.02
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile (CID 130274685) is 4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile is CC(F)(F)C(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1.
What is the InChIKey of 4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The InChIKey is YIEFAXYQRPPJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O/c1-22(23,24)21(31)30-10-8-29(9-11-30)17-5-3-16(4-6-17)28-20-18-12-15(13-25)2-7-19(18)26-14-27-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,26,27,28).
What are the key properties of 4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile has a molecular weight of 428.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2,2-difluoropropanoyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 130274685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).