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

C33H33F2N5O5 — CID 56944067

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C33H33F2N5O5/c1-32(2,3)45-31(43)39-33(4,5)29(42)44-17-21-13-24(34)25(35)14-22(21)18-10-11-26-23(12-18)27(38-30(36)37-26)28(41)40-15-19-8-6-7-9-20(19)16-40/h6-14H,15-17H2,1-5H3,(H,39,43)(H2,36,37,38)
InChIKeyHZFPDXHVSSKBFH-UHFFFAOYSA-N
MW617.65 g/mol
LogP5.66
Rot. Bonds6

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 56944067) 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 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID56944067
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 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C33H33F2N5O5/c1-32(2,3)45-31(43)39-33(4,5)29(42)44-17-21-13-24(34)25(35)14-22(21)18-10-11-26-23(12-18)27(38-30(36)37-26)28(41)40-15-19-8-6-7-9-20(19)16-40/h6-14H,15-17H2,1-5H3,(H,39,43)(H2,36,37,38)
InChIKeyHZFPDXHVSSKBFH-UHFFFAOYSA-N
XLogP5.66
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]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 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 56944067) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(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-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HZFPDXHVSSKBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O5/c1-32(2,3)45-31(43)39-33(4,5)29(42)44-17-21-13-24(34)25(35)14-22(21)18-10-11-26-23(12-18)27(38-30(36)37-26)28(41)40-15-19-8-6-7-9-20(19)16-40/h6-14H,15-17H2,1-5H3,(H,39,43)(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 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 617.65 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 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 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 56944067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).