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

C21H24F2N6O — CID 130274827

IUPAC4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESN#Cc1ccc2ncnc(NC3CCC(N4CCN(C(=O)C(F)F)CC4)CC3)c2c1
InChIInChI=1S/C21H24F2N6O/c22-19(23)21(30)29-9-7-28(8-10-29)16-4-2-15(3-5-16)27-20-17-11-14(12-24)1-6-18(17)25-13-26-20/h1,6,11,13,15-16,19H,2-5,7-10H2,(H,25,26,27)
InChIKeyREUMMMIPIAMEMJ-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.63
Rot. Bonds4

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

4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile (PubChem CID 130274827) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
PubChem CID130274827
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESN#Cc1ccc2ncnc(NC3CCC(N4CCN(C(=O)C(F)F)CC4)CC3)c2c1
InChIInChI=1S/C21H24F2N6O/c22-19(23)21(30)29-9-7-28(8-10-29)16-4-2-15(3-5-16)27-20-17-11-14(12-24)1-6-18(17)25-13-26-20/h1,6,11,13,15-16,19H,2-5,7-10H2,(H,25,26,27)
InChIKeyREUMMMIPIAMEMJ-UHFFFAOYSA-N
XLogP2.63
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile (CID 130274827) is 4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile is N#Cc1ccc2ncnc(NC3CCC(N4CCN(C(=O)C(F)F)CC4)CC3)c2c1.
What is the InChIKey of 4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The InChIKey is REUMMMIPIAMEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c22-19(23)21(30)29-9-7-28(8-10-29)16-4-2-15(3-5-16)27-20-17-11-14(12-24)1-6-18(17)25-13-26-20/h1,6,11,13,15-16,19H,2-5,7-10H2,(H,25,26,27).
What are the key properties of 4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
4-[[4-[4-(2,2-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile has a molecular weight of 414.46 g/mol, XLogP of 2.63, 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-difluoroacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 130274827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).