[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone

C64H63F4N16O6+ — CID 159909012

IUPAC[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone
SMILESC=[N+](C)CCN.CN(C)CCNC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3CO)ccc2n1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C29H28F2N6O3.C24H18F2N4O2.C7H6N4O.C4H11N2/c1-36(2)10-9-33-29(39)40-16-20-12-23(30)24(31)13-21(20)17-7-8-25-22(11-17)26(35-28(32)34-25)27(38)37-14-18-5-3-4-6-19(18)15-37;25-19-8-16(12-31)17(9-20(19)26)13-5-6-21-18(7-13)22(29-24(27)28-21)23(32)30-10-14-3-1-2-4-15(14)11-30;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(2)4-3-5/h3-8,11-13H,9-10,14-16H2,1-2H3,(H,33,39)(H2,32,34,35);1-9,31H,10-12H2,(H2,27,28,29);1-6H;1,3-5H2,2H3/q;;;+1
InChIKeyNWYBEVJQBKFUGM-UHFFFAOYSA-N
MW1228.31 g/mol
LogP7.79
Rot. Bonds12

About [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone

[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone (PubChem CID 159909012) has the molecular formula C64H63F4N16O6+ and a molecular weight of 1228.31 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone
PubChem CID159909012
Molecular FormulaC64H63F4N16O6+
Molecular Weight1228.31 g/mol
Exact Mass1227.50
IUPAC Name[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone
SMILESC=[N+](C)CCN.CN(C)CCNC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3CO)ccc2n1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C29H28F2N6O3.C24H18F2N4O2.C7H6N4O.C4H11N2/c1-36(2)10-9-33-29(39)40-16-20-12-23(30)24(31)13-21(20)17-7-8-25-22(11-17)26(35-28(32)34-25)27(38)37-14-18-5-3-4-6-19(18)15-37;25-19-8-16(12-31)17(9-20(19)26)13-5-6-21-18(7-13)22(29-24(27)28-21)23(32)30-10-14-3-1-2-4-15(14)11-30;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(2)4-3-5/h3-8,11-13H,9-10,14-16H2,1-2H3,(H,33,39)(H2,32,34,35);1-9,31H,10-12H2,(H2,27,28,29);1-6H;1,3-5H2,2H3/q;;;+1
InChIKeyNWYBEVJQBKFUGM-UHFFFAOYSA-N
XLogP7.79
TPSA287.76 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.31
LogP ≤ 57.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone?
The IUPAC name of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone (CID 159909012) is [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone.
What is the SMILES notation for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone?
The canonical SMILES for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone is C=[N+](C)CCN.CN(C)CCNC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3CO)ccc2n1.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone?
The InChIKey is NWYBEVJQBKFUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3.C24H18F2N4O2.C7H6N4O.C4H11N2/c1-36(2)10-9-33-29(39)40-16-20-12-23(30)24(31)13-21(20)17-7-8-25-22(11-17)26(35-28(32)34-25)27(38)37-14-18-5-3-4-6-19(18)15-37;25-19-8-16(12-31)17(9-20(19)26)13-5-6-21-18(7-13)22(29-24(27)28-21)23(32)30-10-14-3-1-2-4-15(14)11-30;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(2)4-3-5/h3-8,11-13H,9-10,14-16H2,1-2H3,(H,33,39)(H2,32,34,35);1-9,31H,10-12H2,(H2,27,28,29);1-6H;1,3-5H2,2H3/q;;;+1.
What are the key properties of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone?
[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone has a molecular weight of 1228.31 g/mol, XLogP of 7.79, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;2-aminoethyl-methyl-methylideneazanium;di(imidazol-1-yl)methanone is sourced from PubChem (CID 159909012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).