N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane

C26H39F3N6 — CID 156800629

IUPACN-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane
SMILESCC.CC.CC(C)(C)C.[H]/N=C/n1/c(=N/[H])nc(N(CC(F)F)c2ccnc(C)c2)c2c(F)cccc21
InChIInChI=1S/C17H15F3N6.C5H12.2C2H6/c1-10-7-11(5-6-23-10)25(8-14(19)20)16-15-12(18)3-2-4-13(15)26(9-21)17(22)24-16;1-5(2,3)4;2*1-2/h2-7,9,14,21-22H,8H2,1H3;1-4H3;2*1-2H3/b21-9+,22-17+;;;
InChIKeyMIVKVISDRMCCRZ-LRQREVJOSA-N
MW492.63 g/mol
LogP7.32
Rot. Bonds5

About N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane

N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane (PubChem CID 156800629) has the molecular formula C26H39F3N6 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane
PubChem CID156800629
Molecular FormulaC26H39F3N6
Molecular Weight492.63 g/mol
Exact Mass492.32
IUPAC NameN-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane
SMILESCC.CC.CC(C)(C)C.[H]/N=C/n1/c(=N/[H])nc(N(CC(F)F)c2ccnc(C)c2)c2c(F)cccc21
InChIInChI=1S/C17H15F3N6.C5H12.2C2H6/c1-10-7-11(5-6-23-10)25(8-14(19)20)16-15-12(18)3-2-4-13(15)26(9-21)17(22)24-16;1-5(2,3)4;2*1-2/h2-7,9,14,21-22H,8H2,1H3;1-4H3;2*1-2H3/b21-9+,22-17+;;;
InChIKeyMIVKVISDRMCCRZ-LRQREVJOSA-N
XLogP7.32
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane 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 N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane?
The IUPAC name of N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane (CID 156800629) is N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane?
The canonical SMILES for N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane is CC.CC.CC(C)(C)C.[H]/N=C/n1/c(=N/[H])nc(N(CC(F)F)c2ccnc(C)c2)c2c(F)cccc21.
What is the InChIKey of N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane?
The InChIKey is MIVKVISDRMCCRZ-LRQREVJOSA-N. The full InChI is InChI=1S/C17H15F3N6.C5H12.2C2H6/c1-10-7-11(5-6-23-10)25(8-14(19)20)16-15-12(18)3-2-4-13(15)26(9-21)17(22)24-16;1-5(2,3)4;2*1-2/h2-7,9,14,21-22H,8H2,1H3;1-4H3;2*1-2H3/b21-9+,22-17+;;;.
What are the key properties of N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane?
N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane has a molecular weight of 492.63 g/mol, XLogP of 7.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane is sourced from PubChem (CID 156800629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).