butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile

C32H46N6 — CID 170642708

IUPACbutane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile
SMILESCC.CC(C)=Nc1ccc(-c2ccn3nc(NC4CCC5(CCC5)CC4)nc(C#N)c23)cc1C.CCCC
InChIInChI=1S/C26H30N6.C4H10.C2H6/c1-17(2)28-22-6-5-19(15-18(22)3)21-9-14-32-24(21)23(16-27)30-25(31-32)29-20-7-12-26(13-8-20)10-4-11-26;1-3-4-2;1-2/h5-6,9,14-15,20H,4,7-8,10-13H2,1-3H3,(H,29,31);3-4H2,1-2H3;1-2H3
InChIKeyKMYKCHKRLQWNDB-UHFFFAOYSA-N
MW514.76 g/mol
LogP9.05
Rot. Bonds5

About butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile

butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile (PubChem CID 170642708) has the molecular formula C32H46N6 and a molecular weight of 514.76 g/mol. Its IUPAC name is butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile.

Molecular Properties

Compound Namebutane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile
PubChem CID170642708
Molecular FormulaC32H46N6
Molecular Weight514.76 g/mol
Exact Mass514.38
IUPAC Namebutane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile
SMILESCC.CC(C)=Nc1ccc(-c2ccn3nc(NC4CCC5(CCC5)CC4)nc(C#N)c23)cc1C.CCCC
InChIInChI=1S/C26H30N6.C4H10.C2H6/c1-17(2)28-22-6-5-19(15-18(22)3)21-9-14-32-24(21)23(16-27)30-25(31-32)29-20-7-12-26(13-8-20)10-4-11-26;1-3-4-2;1-2/h5-6,9,14-15,20H,4,7-8,10-13H2,1-3H3,(H,29,31);3-4H2,1-2H3;1-2H3
InChIKeyKMYKCHKRLQWNDB-UHFFFAOYSA-N
XLogP9.05
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-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 butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile?
The IUPAC name of butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile (CID 170642708) is butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile.
What is the SMILES notation for butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile?
The canonical SMILES for butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile is CC.CC(C)=Nc1ccc(-c2ccn3nc(NC4CCC5(CCC5)CC4)nc(C#N)c23)cc1C.CCCC.
What is the InChIKey of butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile?
The InChIKey is KMYKCHKRLQWNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6.C4H10.C2H6/c1-17(2)28-22-6-5-19(15-18(22)3)21-9-14-32-24(21)23(16-27)30-25(31-32)29-20-7-12-26(13-8-20)10-4-11-26;1-3-4-2;1-2/h5-6,9,14-15,20H,4,7-8,10-13H2,1-3H3,(H,29,31);3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile?
butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile has a molecular weight of 514.76 g/mol, XLogP of 9.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile is sourced from PubChem (CID 170642708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).