[2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate

C28H27F2N5O2 — CID 123270329

IUPAC[2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(CN3Cc4ccccc4C3)c2c1
InChIInChI=1S/C28H27F2N5O2/c1-28(2,32)26(36)37-15-19-10-22(29)23(30)11-20(19)16-7-8-24-21(9-16)25(34-27(31)33-24)14-35-12-17-5-3-4-6-18(17)13-35/h3-11H,12-15,32H2,1-2H3,(H2,31,33,34)
InChIKeyJJNWTAXGUWZHDG-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.45
Rot. Bonds6

About [2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate

[2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate (PubChem CID 123270329) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate
PubChem CID123270329
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(CN3Cc4ccccc4C3)c2c1
InChIInChI=1S/C28H27F2N5O2/c1-28(2,32)26(36)37-15-19-10-22(29)23(30)11-20(19)16-7-8-24-21(9-16)25(34-27(31)33-24)14-35-12-17-5-3-4-6-18(17)13-35/h3-11H,12-15,32H2,1-2H3,(H2,31,33,34)
InChIKeyJJNWTAXGUWZHDG-UHFFFAOYSA-N
XLogP4.45
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate (CID 123270329) is [2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate is CC(C)(N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(CN3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate?
The InChIKey is JJNWTAXGUWZHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-28(2,32)26(36)37-15-19-10-22(29)23(30)11-20(19)16-7-8-24-21(9-16)25(34-27(31)33-24)14-35-12-17-5-3-4-6-18(17)13-35/h3-11H,12-15,32H2,1-2H3,(H2,31,33,34).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate?
[2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate has a molecular weight of 503.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(1,3-dihydroisoindol-2-ylmethyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-2-methylpropanoate is sourced from PubChem (CID 123270329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).