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

C27H23F2N5O3 — CID 77194371

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate
SMILESCC(N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H23F2N5O3/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)
InChIKeyRBKUQPLGKBLSPP-UHFFFAOYSA-N
MW503.51 g/mol
LogP3.70
Rot. Bonds5

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate (PubChem CID 77194371) has the molecular formula C27H23F2N5O3 and a molecular weight of 503.51 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate
PubChem CID77194371
Molecular FormulaC27H23F2N5O3
Molecular Weight503.51 g/mol
Exact Mass503.18
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate
SMILESCC(N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H23F2N5O3/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)
InChIKeyRBKUQPLGKBLSPP-UHFFFAOYSA-N
XLogP3.70
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate 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 [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate (CID 77194371) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate is CC(N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate?
The InChIKey is RBKUQPLGKBLSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3/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).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate has a molecular weight of 503.51 g/mol, XLogP of 3.70, 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 is sourced from PubChem (CID 77194371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).