[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid

C31H32F2N6O7 — CID 158423811

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid
SMILESNCCC[C@H](N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.O=CO.O=CO
InChIInChI=1S/C29H28F2N6O3.2CH2O2/c30-22-11-19(15-40-28(39)24(33)6-3-9-32)20(12-23(22)31)16-7-8-25-21(10-16)26(36-29(34)35-25)27(38)37-13-17-4-1-2-5-18(17)14-37;2*2-1-3/h1-2,4-5,7-8,10-12,24H,3,6,9,13-15,32-33H2,(H2,34,35,36);2*1H,(H,2,3)/t24-;;/m0../s1
InChIKeyHAUPCDNHXBOBAS-ASMAMLKCSA-N
MW638.63 g/mol
LogP2.82
Rot. Bonds8

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid (PubChem CID 158423811) has the molecular formula C31H32F2N6O7 and a molecular weight of 638.63 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid
PubChem CID158423811
Molecular FormulaC31H32F2N6O7
Molecular Weight638.63 g/mol
Exact Mass638.23
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid
SMILESNCCC[C@H](N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.O=CO.O=CO
InChIInChI=1S/C29H28F2N6O3.2CH2O2/c30-22-11-19(15-40-28(39)24(33)6-3-9-32)20(12-23(22)31)16-7-8-25-21(10-16)26(36-29(34)35-25)27(38)37-13-17-4-1-2-5-18(17)14-37;2*2-1-3/h1-2,4-5,7-8,10-12,24H,3,6,9,13-15,32-33H2,(H2,34,35,36);2*1H,(H,2,3)/t24-;;/m0../s1
InChIKeyHAUPCDNHXBOBAS-ASMAMLKCSA-N
XLogP2.82
TPSA225.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.63
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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 (2S)-2,5-diaminopentanoate;formic acid?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid (CID 158423811) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid is NCCC[C@H](N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.O=CO.O=CO.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid?
The InChIKey is HAUPCDNHXBOBAS-ASMAMLKCSA-N. The full InChI is InChI=1S/C29H28F2N6O3.2CH2O2/c30-22-11-19(15-40-28(39)24(33)6-3-9-32)20(12-23(22)31)16-7-8-25-21(10-16)26(36-29(34)35-25)27(38)37-13-17-4-1-2-5-18(17)14-37;2*2-1-3/h1-2,4-5,7-8,10-12,24H,3,6,9,13-15,32-33H2,(H2,34,35,36);2*1H,(H,2,3)/t24-;;/m0../s1.
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid has a molecular weight of 638.63 g/mol, XLogP of 2.82, 8 rotatable bonds, 5 hydrogen bond donors, and 10 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 (2S)-2,5-diaminopentanoate;formic acid is sourced from PubChem (CID 158423811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).