8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile

C27H27F2N7 — CID 170740219

IUPAC8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile
SMILESCN1CC2(C1)CN(c1ccc(Nc3ncc4cc(C#N)cc(N5CCC6(C5)CC6(F)F)c4n3)cc1)C2
InChIInChI=1S/C27H27F2N7/c1-34-13-25(14-34)15-36(16-25)21-4-2-20(3-5-21)32-24-31-11-19-8-18(10-30)9-22(23(19)33-24)35-7-6-26(17-35)12-27(26,28)29/h2-5,8-9,11H,6-7,12-17H2,1H3,(H,31,32,33)
InChIKeyMWZDBFPVHOWWFL-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.23
Rot. Bonds4

About 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile

8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile (PubChem CID 170740219) has the molecular formula C27H27F2N7 and a molecular weight of 487.56 g/mol. Its IUPAC name is 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile
PubChem CID170740219
Molecular FormulaC27H27F2N7
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile
SMILESCN1CC2(C1)CN(c1ccc(Nc3ncc4cc(C#N)cc(N5CCC6(C5)CC6(F)F)c4n3)cc1)C2
InChIInChI=1S/C27H27F2N7/c1-34-13-25(14-34)15-36(16-25)21-4-2-20(3-5-21)32-24-31-11-19-8-18(10-30)9-22(23(19)33-24)35-7-6-26(17-35)12-27(26,28)29/h2-5,8-9,11H,6-7,12-17H2,1H3,(H,31,32,33)
InChIKeyMWZDBFPVHOWWFL-UHFFFAOYSA-N
XLogP4.23
TPSA71.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]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

Related Compounds

(S)-6-(((1-methyl-1H-benzo[d]imidazol-7-yl)(1-(1-(trifluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-4-(neopentylamino)quinoline-3,8-dicarbonitrile
CID 124181281
(S)-6-(((Ml-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(1-methyl-1H-benzo[d]imidazol-7-yl)methyl)amino)-4-(neopentylamino)quinoline-3,8-dicarbonitrile
CID 124181318
(S)-6-(((1-cyclopropyl-1H-1,2,3-triazol-4-yl)(4-fluorophenyl)methyl-d)amino)-4-(neopentylamino) quinazoline-8-carbonitrile
CID 136213688
US8962609, Dmx-2
CID 56645420
(S)-3-((1-cyclopropyl-1H-1,2,3-triazol-4-yl)((4-(neopentylamino) quinazolin-6-yl)amino)methyl-d)benzonitrile
CID 136213681
8-(1,1-difluoro-5-azaspiro[2.4]heptan-5-yl)-6-methyl-N-(4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 170686827
N-(2-cyclopropylisoindolin-5-yl)-6-(difluoromethyl)-8-(2,6-diazaspiro[3.4]octan-2-yl)quinazolin-2-amine
CID 170739891
N-(1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl)-6-(difluoromethyl)-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine
CID 170739914
1-(7-(6-(Difluoromethyl)-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-8-yl)-2,7-diazaspiro[4.4]nonan-2-yl)ethan-1-one
CID 170739946
6-(difluoromethyl)-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)-N-(1-((1-methylcyclopropyl) sulfonyl)piperidin-4-yl)quinazolin-2-amine
CID 170739964
6-(difluoromethyl)-N-(1-((1-(difluoromethyl) cyclopropyl)sulfonyl) piperidin-4-yl)-8-(2,6-diazaspiro[3.4]octan-2-yl)quinazolin-2-amine
CID 170739977
6-(difluoromethyl)-N-(2-methylisoindolin-5-yl)-8-(6-(methylsulfonyl)-2,6-diazaspiro[3.3]heptan-2-yl)quinazolin-2-amine
CID 170739992

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile?
The IUPAC name of 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile (CID 170740219) is 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile.
What is the SMILES notation for 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile?
The canonical SMILES for 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile is CN1CC2(C1)CN(c1ccc(Nc3ncc4cc(C#N)cc(N5CCC6(C5)CC6(F)F)c4n3)cc1)C2.
What is the InChIKey of 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile?
The InChIKey is MWZDBFPVHOWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7/c1-34-13-25(14-34)15-36(16-25)21-4-2-20(3-5-21)32-24-31-11-19-8-18(10-30)9-22(23(19)33-24)35-7-6-26(17-35)12-27(26,28)29/h2-5,8-9,11H,6-7,12-17H2,1H3,(H,31,32,33).
What are the key properties of 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile?
8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile has a molecular weight of 487.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)anilino]quinazoline-6-carbonitrile is sourced from PubChem (CID 170740219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).