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

C33H33F2N5O5 — CID 56944268

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(CCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H33F2N5O5/c1-33(2,3)45-32(43)39(4)12-11-28(41)44-18-22-14-25(34)26(35)15-23(22)19-9-10-27-24(13-19)29(38-31(36)37-27)30(42)40-16-20-7-5-6-8-21(20)17-40/h5-10,13-15H,11-12,16-18H2,1-4H3,(H2,36,37,38)
InChIKeyAWDCFFFCIWFWOB-UHFFFAOYSA-N
MW617.65 g/mol
LogP5.61
Rot. Bonds7

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 56944268) has the molecular formula C33H33F2N5O5 and a molecular weight of 617.65 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID56944268
Molecular FormulaC33H33F2N5O5
Molecular Weight617.65 g/mol
Exact Mass617.24
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(CCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H33F2N5O5/c1-33(2,3)45-32(43)39(4)12-11-28(41)44-18-22-14-25(34)26(35)15-23(22)19-9-10-27-24(13-19)29(38-31(36)37-27)30(42)40-16-20-7-5-6-8-21(20)17-40/h5-10,13-15H,11-12,16-18H2,1-4H3,(H2,36,37,38)
InChIKeyAWDCFFFCIWFWOB-UHFFFAOYSA-N
XLogP5.61
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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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 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 56944268) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CN(CCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is AWDCFFFCIWFWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O5/c1-33(2,3)45-32(43)39(4)12-11-28(41)44-18-22-14-25(34)26(35)15-23(22)19-9-10-27-24(13-19)29(38-31(36)37-27)30(42)40-16-20-7-5-6-8-21(20)17-40/h5-10,13-15H,11-12,16-18H2,1-4H3,(H2,36,37,38).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 617.65 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 56944268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).