[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride

C27H25Cl2F2N5O3 — CID 77194370

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride
SMILESCC(N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.Cl.Cl
InChIInChI=1S/C27H23F2N5O3.2ClH/c1-14(30)26(36)37-13-18-9-21(28)22(29)10-19(18)15-6-7-23-20(8-15)24(33-27(31)32-23)25(35)34-11-16-4-2-3-5-17(16)12-34;;/h2-10,14H,11-13,30H2,1H3,(H2,31,32,33);2*1H
InChIKeyGLSBXXYFAMEFEW-UHFFFAOYSA-N
MW576.43 g/mol
LogP4.55
Rot. Bonds5

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride (PubChem CID 77194370) has the molecular formula C27H25Cl2F2N5O3 and a molecular weight of 576.43 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride
PubChem CID77194370
Molecular FormulaC27H25Cl2F2N5O3
Molecular Weight576.43 g/mol
Exact Mass575.13
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride
SMILESCC(N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.Cl.Cl
InChIInChI=1S/C27H23F2N5O3.2ClH/c1-14(30)26(36)37-13-18-9-21(28)22(29)10-19(18)15-6-7-23-20(8-15)24(33-27(31)32-23)25(35)34-11-16-4-2-3-5-17(16)12-34;;/h2-10,14H,11-13,30H2,1H3,(H2,31,32,33);2*1H
InChIKeyGLSBXXYFAMEFEW-UHFFFAOYSA-N
XLogP4.55
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate
CID 77194371
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid
CID 158423811
[2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943579
[2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 134130489
1-O-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl] 4-O-tert-butyl (2R)-2-[4-(dimethylamino)butyl]butanedioate
CID 158274428
[2-amino-6-[2-(aminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 59483557
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone
CID 46701696
[2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943479
(2-amino-6-pyridin-4-ylquinazolin-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 25161019
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 58457233
[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol
CID 157434046
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane
CID 123346237

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride (CID 77194370) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride is CC(N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.Cl.Cl.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride?
The InChIKey is GLSBXXYFAMEFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3.2ClH/c1-14(30)26(36)37-13-18-9-21(28)22(29)10-19(18)15-6-7-23-20(8-15)24(33-27(31)32-23)25(35)34-11-16-4-2-3-5-17(16)12-34;;/h2-10,14H,11-13,30H2,1H3,(H2,31,32,33);2*1H.
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride has a molecular weight of 576.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride is sourced from PubChem (CID 77194370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).