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

C29H26F2N4O3 — CID 56943974

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H26F2N4O3/c1-29(2,3)27(37)38-15-19-11-22(30)23(31)12-20(19)16-8-9-24-21(10-16)25(34-28(32)33-24)26(36)35-13-17-6-4-5-7-18(17)14-35/h4-12H,13-15H2,1-3H3,(H2,32,33,34)
InChIKeyQXXYNHUIWOIGHY-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.40
Rot. Bonds4

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate (PubChem CID 56943974) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate
PubChem CID56943974
Molecular FormulaC29H26F2N4O3
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H26F2N4O3/c1-29(2,3)27(37)38-15-19-11-22(30)23(31)12-20(19)16-8-9-24-21(10-16)25(34-28(32)33-24)26(36)35-13-17-6-4-5-7-18(17)14-35/h4-12H,13-15H2,1-3H3,(H2,32,33,34)
InChIKeyQXXYNHUIWOIGHY-UHFFFAOYSA-N
XLogP5.40
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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 2,2-dimethylpropanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate (CID 56943974) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)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 2,2-dimethylpropanoate?
The InChIKey is QXXYNHUIWOIGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3/c1-29(2,3)27(37)38-15-19-11-22(30)23(31)12-20(19)16-8-9-24-21(10-16)25(34-28(32)33-24)26(36)35-13-17-6-4-5-7-18(17)14-35/h4-12H,13-15H2,1-3H3,(H2,32,33,34).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 516.55 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 2,2-dimethylpropanoate is sourced from PubChem (CID 56943974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).