6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione

C60H57BrClF3N10O4 — CID 159121430

IUPAC6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione
SMILESC=C(F)CCl.C=C(F)CN1C(=O)c2ccccc2C1=O.CN(C)Cc1ccc(Cc2ncc3cc(/C=C(\F)CN)ccc3n2)cc1.CN(C)Cc1ccc(Nc2ncc3cc(Br)ccc3n2)cc1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C21H23FN4.C17H17BrN4.C11H8FNO2.C8H5NO2.C3H4ClF/c1-26(2)14-16-5-3-15(4-6-16)11-21-24-13-18-9-17(10-19(22)12-23)7-8-20(18)25-21;1-22(2)11-12-3-6-15(7-4-12)20-17-19-10-13-9-14(18)5-8-16(13)21-17;1-7(12)6-13-10(14)8-4-2-3-5-9(8)11(13)15;10-7-5-3-1-2-4-6(5)8(11)9-7;1-3(5)2-4/h3-10,13H,11-12,14,23H2,1-2H3;3-10H,11H2,1-2H3,(H,19,20,21);2-5H,1,6H2;1-4H,(H,9,10,11);1-2H2/b19-10-;;;;
InChIKeyKFSWVLXAWCHNEL-ZWHMWMDTSA-N
MW1154.53 g/mol
LogP11.79
Rot. Bonds13

About 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione

6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione (PubChem CID 159121430) has the molecular formula C60H57BrClF3N10O4 and a molecular weight of 1154.53 g/mol. Its IUPAC name is 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione.

Molecular Properties

Compound Name6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione
PubChem CID159121430
Molecular FormulaC60H57BrClF3N10O4
Molecular Weight1154.53 g/mol
Exact Mass1152.34
IUPAC Name6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione
SMILESC=C(F)CCl.C=C(F)CN1C(=O)c2ccccc2C1=O.CN(C)Cc1ccc(Cc2ncc3cc(/C=C(\F)CN)ccc3n2)cc1.CN(C)Cc1ccc(Nc2ncc3cc(Br)ccc3n2)cc1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C21H23FN4.C17H17BrN4.C11H8FNO2.C8H5NO2.C3H4ClF/c1-26(2)14-16-5-3-15(4-6-16)11-21-24-13-18-9-17(10-19(22)12-23)7-8-20(18)25-21;1-22(2)11-12-3-6-15(7-4-12)20-17-19-10-13-9-14(18)5-8-16(13)21-17;1-7(12)6-13-10(14)8-4-2-3-5-9(8)11(13)15;10-7-5-3-1-2-4-6(5)8(11)9-7;1-3(5)2-4/h3-10,13H,11-12,14,23H2,1-2H3;3-10H,11H2,1-2H3,(H,19,20,21);2-5H,1,6H2;1-4H,(H,9,10,11);1-2H2/b19-10-;;;;
InChIKeyKFSWVLXAWCHNEL-ZWHMWMDTSA-N
XLogP11.79
TPSA179.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.53
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione?
The IUPAC name of 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione (CID 159121430) is 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione.
What is the SMILES notation for 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione?
The canonical SMILES for 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione is C=C(F)CCl.C=C(F)CN1C(=O)c2ccccc2C1=O.CN(C)Cc1ccc(Cc2ncc3cc(/C=C(\F)CN)ccc3n2)cc1.CN(C)Cc1ccc(Nc2ncc3cc(Br)ccc3n2)cc1.O=C1NC(=O)c2ccccc21.
What is the InChIKey of 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione?
The InChIKey is KFSWVLXAWCHNEL-ZWHMWMDTSA-N. The full InChI is InChI=1S/C21H23FN4.C17H17BrN4.C11H8FNO2.C8H5NO2.C3H4ClF/c1-26(2)14-16-5-3-15(4-6-16)11-21-24-13-18-9-17(10-19(22)12-23)7-8-20(18)25-21;1-22(2)11-12-3-6-15(7-4-12)20-17-19-10-13-9-14(18)5-8-16(13)21-17;1-7(12)6-13-10(14)8-4-2-3-5-9(8)11(13)15;10-7-5-3-1-2-4-6(5)8(11)9-7;1-3(5)2-4/h3-10,13H,11-12,14,23H2,1-2H3;3-10H,11H2,1-2H3,(H,19,20,21);2-5H,1,6H2;1-4H,(H,9,10,11);1-2H2/b19-10-;;;;.
What are the key properties of 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione?
6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione has a molecular weight of 1154.53 g/mol, XLogP of 11.79, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-[(dimethylamino)methyl]phenyl]quinazolin-2-amine;3-chloro-2-fluoroprop-1-ene;(Z)-3-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-2-fluoroprop-2-en-1-amine;2-(2-fluoroprop-2-enyl)isoindole-1,3-dione;isoindole-1,3-dione is sourced from PubChem (CID 159121430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).