[2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C29H29F2N5O2 — CID 56943477

IUPAC[2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCN(C)CCCOCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H29F2N5O2/c1-35(2)10-5-11-38-17-21-13-24(30)25(31)14-22(21)18-8-9-26-23(12-18)27(34-29(32)33-26)28(37)36-15-19-6-3-4-7-20(19)16-36/h3-4,6-9,12-14H,5,10-11,15-17H2,1-2H3,(H2,32,33,34)
InChIKeyOWHHGFJAHPIDSJ-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.78
Rot. Bonds8

About [2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943477) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is [2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID56943477
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name[2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCN(C)CCCOCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H29F2N5O2/c1-35(2)10-5-11-38-17-21-13-24(30)25(31)14-22(21)18-8-9-26-23(12-18)27(34-29(32)33-26)28(37)36-15-19-6-3-4-7-20(19)16-36/h3-4,6-9,12-14H,5,10-11,15-17H2,1-2H3,(H2,32,33,34)
InChIKeyOWHHGFJAHPIDSJ-UHFFFAOYSA-N
XLogP4.78
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943477) is [2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is CN(C)CCCOCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is OWHHGFJAHPIDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-35(2)10-5-11-38-17-21-13-24(30)25(31)14-22(21)18-8-9-26-23(12-18)27(34-29(32)33-26)28(37)36-15-19-6-3-4-7-20(19)16-36/h3-4,6-9,12-14H,5,10-11,15-17H2,1-2H3,(H2,32,33,34).
What are the key properties of [2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 517.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-[3-(dimethylamino)propoxymethyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).