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

C63H62F4N10O8 — CID 157214198

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.NCCCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C34H35F2N5O5.C29H27F2N5O3/c1-34(2,3)46-33(44)38-13-7-6-10-29(42)45-19-23-15-26(35)27(36)16-24(23)20-11-12-28-25(14-20)30(40-32(37)39-28)31(43)41-17-21-8-4-5-9-22(21)18-41;30-23-12-20(16-39-26(37)7-3-4-10-32)21(13-24(23)31)17-8-9-25-22(11-17)27(35-29(33)34-25)28(38)36-14-18-5-1-2-6-19(18)15-36/h4-5,8-9,11-12,14-16H,6-7,10,13,17-19H2,1-3H3,(H,38,44)(H2,37,39,40);1-2,5-6,8-9,11-13H,3-4,7,10,14-16,32H2,(H2,33,34,35)
InChIKeyASFNVPJGSQGFAK-UHFFFAOYSA-N
MW1163.24 g/mol
LogP10.54
Rot. Bonds17

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 157214198) has the molecular formula C63H62F4N10O8 and a molecular weight of 1163.24 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID157214198
Molecular FormulaC63H62F4N10O8
Molecular Weight1163.24 g/mol
Exact Mass1162.47
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.NCCCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C34H35F2N5O5.C29H27F2N5O3/c1-34(2,3)46-33(44)38-13-7-6-10-29(42)45-19-23-15-26(35)27(36)16-24(23)20-11-12-28-25(14-20)30(40-32(37)39-28)31(43)41-17-21-8-4-5-9-22(21)18-41;30-23-12-20(16-39-26(37)7-3-4-10-32)21(13-24(23)31)17-8-9-25-22(11-17)27(35-29(33)34-25)28(38)36-14-18-5-1-2-6-19(18)15-36/h4-5,8-9,11-12,14-16H,6-7,10,13,17-19H2,1-3H3,(H,38,44)(H2,37,39,40);1-2,5-6,8-9,11-13H,3-4,7,10,14-16,32H2,(H2,33,34,35)
InChIKeyASFNVPJGSQGFAK-UHFFFAOYSA-N
XLogP10.54
TPSA261.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.24
LogP ≤ 510.54
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 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate 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-[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
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate
CID 56943971

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 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 157214198) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NCCCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.NCCCCC(=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 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is ASFNVPJGSQGFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O5.C29H27F2N5O3/c1-34(2,3)46-33(44)38-13-7-6-10-29(42)45-19-23-15-26(35)27(36)16-24(23)20-11-12-28-25(14-20)30(40-32(37)39-28)31(43)41-17-21-8-4-5-9-22(21)18-41;30-23-12-20(16-39-26(37)7-3-4-10-32)21(13-24(23)31)17-8-9-25-22(11-17)27(35-29(33)34-25)28(38)36-14-18-5-1-2-6-19(18)15-36/h4-5,8-9,11-12,14-16H,6-7,10,13,17-19H2,1-3H3,(H,38,44)(H2,37,39,40);1-2,5-6,8-9,11-13H,3-4,7,10,14-16,32H2,(H2,33,34,35).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 1163.24 g/mol, XLogP of 10.54, 17 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 5-aminopentanoate;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 157214198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).