4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine

C27H34F2N4O — CID 156548031

IUPAC4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine
SMILESC=CC(C)(C)Oc1cc2nc(C)nc(NCc3cccc(C(F)(F)C(C)C)c3)c2cc1N(C)C
InChIInChI=1S/C27H34F2N4O/c1-9-26(5,6)34-24-15-22-21(14-23(24)33(7)8)25(32-18(4)31-22)30-16-19-11-10-12-20(13-19)27(28,29)17(2)3/h9-15,17H,1,16H2,2-8H3,(H,30,31,32)
InChIKeyMKMYUKJZAMXNLL-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.71
Rot. Bonds9

About 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine

4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine (PubChem CID 156548031) has the molecular formula C27H34F2N4O and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine
PubChem CID156548031
Molecular FormulaC27H34F2N4O
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Name4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine
SMILESC=CC(C)(C)Oc1cc2nc(C)nc(NCc3cccc(C(F)(F)C(C)C)c3)c2cc1N(C)C
InChIInChI=1S/C27H34F2N4O/c1-9-26(5,6)34-24-15-22-21(14-23(24)33(7)8)25(32-18(4)31-22)30-16-19-11-10-12-20(13-19)27(28,29)17(2)3/h9-15,17H,1,16H2,2-8H3,(H,30,31,32)
InChIKeyMKMYUKJZAMXNLL-UHFFFAOYSA-N
XLogP6.71
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine with MolForge

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Related Compounds

6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
7-methoxy-6-(1-methoxybutan-2-yloxy)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146197
6-(2-methoxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146165
7-methoxy-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146381
6-(2-cyclopropyloxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146747
5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 167153847
2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine
CID 117089958
2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide
CID 167266610
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146156
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide
CID 162608398
7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 170146834
N-[[3-[(E)-2-cyclopropylethenyl]phenyl]methyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 142433057

Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine?
The IUPAC name of 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine (CID 156548031) is 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine is C=CC(C)(C)Oc1cc2nc(C)nc(NCc3cccc(C(F)(F)C(C)C)c3)c2cc1N(C)C.
What is the InChIKey of 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine?
The InChIKey is MKMYUKJZAMXNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O/c1-9-26(5,6)34-24-15-22-21(14-23(24)33(7)8)25(32-18(4)31-22)30-16-19-11-10-12-20(13-19)27(28,29)17(2)3/h9-15,17H,1,16H2,2-8H3,(H,30,31,32).
What are the key properties of 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine?
4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine has a molecular weight of 468.59 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine is sourced from PubChem (CID 156548031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).