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

C61H58F4N10O8 — CID 157374032

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.NCCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C33H33F2N5O5.C28H25F2N5O3/c1-33(2,3)45-32(43)37-12-6-9-28(41)44-18-22-14-25(34)26(35)15-23(22)19-10-11-27-24(13-19)29(39-31(36)38-27)30(42)40-16-20-7-4-5-8-21(20)17-40;29-22-11-19(15-38-25(36)6-3-9-31)20(12-23(22)30)16-7-8-24-21(10-16)26(34-28(32)33-24)27(37)35-13-17-4-1-2-5-18(17)14-35/h4-5,7-8,10-11,13-15H,6,9,12,16-18H2,1-3H3,(H,37,43)(H2,36,38,39);1-2,4-5,7-8,10-12H,3,6,9,13-15,31H2,(H2,32,33,34)
InChIKeyBKCLRWIKHKLDKA-UHFFFAOYSA-N
MW1135.19 g/mol
LogP9.76
Rot. Bonds15

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 157374032) has the molecular formula C61H58F4N10O8 and a molecular weight of 1135.19 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID157374032
Molecular FormulaC61H58F4N10O8
Molecular Weight1135.19 g/mol
Exact Mass1134.44
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.NCCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C33H33F2N5O5.C28H25F2N5O3/c1-33(2,3)45-32(43)37-12-6-9-28(41)44-18-22-14-25(34)26(35)15-23(22)19-10-11-27-24(13-19)29(39-31(36)38-27)30(42)40-16-20-7-4-5-8-21(20)17-40;29-22-11-19(15-38-25(36)6-3-9-31)20(12-23(22)30)16-7-8-24-21(10-16)26(34-28(32)33-24)27(37)35-13-17-4-1-2-5-18(17)14-35/h4-5,7-8,10-11,13-15H,6,9,12,16-18H2,1-3H3,(H,37,43)(H2,36,38,39);1-2,4-5,7-8,10-12H,3,6,9,13-15,31H2,(H2,32,33,34)
InChIKeyBKCLRWIKHKLDKA-UHFFFAOYSA-N
XLogP9.76
TPSA261.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.19
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[2-Amino-6-[2-[2-(dimethylamino)ethoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943448
[2-Amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943477
[2-Amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943681
[2-Amino-6-[4,5-difluoro-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943682
[2-Amino-6-[4,5-difluoro-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943774
[2-Amino-6-[4,5-difluoro-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943775
[2-Amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943776
2-[2-Amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorobenzyl 2-aminoethyl carboxylate
CID 56943777
2-[2-Amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorobenzyl 2-dimethylaminoethyl carboxylate
CID 56943876
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorobenzyl (S)-2,6-bis-tert-butoxycarbonylaminohexanoate
CID 56943877
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 56943879
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate
CID 56943970

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 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 157374032) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NCCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.NCCCC(=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 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BKCLRWIKHKLDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O5.C28H25F2N5O3/c1-33(2,3)45-32(43)37-12-6-9-28(41)44-18-22-14-25(34)26(35)15-23(22)19-10-11-27-24(13-19)29(39-31(36)38-27)30(42)40-16-20-7-4-5-8-21(20)17-40;29-22-11-19(15-38-25(36)6-3-9-31)20(12-23(22)30)16-7-8-24-21(10-16)26(34-28(32)33-24)27(37)35-13-17-4-1-2-5-18(17)14-35/h4-5,7-8,10-11,13-15H,6,9,12,16-18H2,1-3H3,(H,37,43)(H2,36,38,39);1-2,4-5,7-8,10-12H,3,6,9,13-15,31H2,(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 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 1135.19 g/mol, XLogP of 9.76, 15 rotatable bonds, 4 hydrogen bond donors, and 15 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 4-aminobutanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 157374032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).