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

C29H27F2N5O3 — CID 56943876

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H27F2N5O3/c1-35(2)10-9-26(37)39-16-20-12-23(30)24(31)13-21(20)17-7-8-25-22(11-17)27(34-29(32)33-25)28(38)36-14-18-5-3-4-6-19(18)15-36/h3-8,11-13H,9-10,14-16H2,1-2H3,(H2,32,33,34)
InChIKeyBCIDRNXWWYZZGK-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.31
Rot. Bonds7

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate (PubChem CID 56943876) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate
PubChem CID56943876
Molecular FormulaC29H27F2N5O3
Molecular Weight531.56 g/mol
Exact Mass531.21
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H27F2N5O3/c1-35(2)10-9-26(37)39-16-20-12-23(30)24(31)13-21(20)17-7-8-25-22(11-17)27(34-29(32)33-25)28(38)36-14-18-5-3-4-6-19(18)15-36/h3-8,11-13H,9-10,14-16H2,1-2H3,(H2,32,33,34)
InChIKeyBCIDRNXWWYZZGK-UHFFFAOYSA-N
XLogP4.31
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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 3-(dimethylamino)propanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate (CID 56943876) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate is CN(C)CCC(=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 3-(dimethylamino)propanoate?
The InChIKey is BCIDRNXWWYZZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-35(2)10-9-26(37)39-16-20-12-23(30)24(31)13-21(20)17-7-8-25-22(11-17)27(34-29(32)33-25)28(38)36-14-18-5-3-4-6-19(18)15-36/h3-8,11-13H,9-10,14-16H2,1-2H3,(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 3-(dimethylamino)propanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-(dimethylamino)propanoate has a molecular weight of 531.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 3-(dimethylamino)propanoate is sourced from PubChem (CID 56943876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).