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

C29H28F2N6O3 — CID 56943970

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate
SMILESNCCC[C@H](N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H28F2N6O3/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/h1-2,4-5,7-8,10-12,24H,3,6,9,13-15,32-33H2,(H2,34,35,36)/t24-/m0/s1
InChIKeyUYXXPEQOXJCIBX-DEOSSOPVSA-N
MW546.58 g/mol
LogP3.42
Rot. Bonds8

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate (PubChem CID 56943970) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 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.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate
PubChem CID56943970
Molecular FormulaC29H28F2N6O3
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate
SMILESNCCC[C@H](N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H28F2N6O3/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/h1-2,4-5,7-8,10-12,24H,3,6,9,13-15,32-33H2,(H2,34,35,36)/t24-/m0/s1
InChIKeyUYXXPEQOXJCIBX-DEOSSOPVSA-N
XLogP3.42
TPSA150.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate (CID 56943970) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate.
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?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate is NCCC[C@H](N)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 (2S)-2,5-diaminopentanoate?
The InChIKey is UYXXPEQOXJCIBX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28F2N6O3/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/h1-2,4-5,7-8,10-12,24H,3,6,9,13-15,32-33H2,(H2,34,35,36)/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?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate has a molecular weight of 546.58 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 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 (2S)-2,5-diaminopentanoate is sourced from PubChem (CID 56943970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).