[2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C26H22F2N4O3 — CID 56943681

IUPAC[2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3COCCO)ccc2n1
InChIInChI=1S/C26H22F2N4O3/c27-21-10-18(14-35-8-7-33)19(11-22(21)28)15-5-6-23-20(9-15)24(31-26(29)30-23)25(34)32-12-16-3-1-2-4-17(16)13-32/h1-6,9-11,33H,7-8,12-14H2,(H2,29,30,31)
InChIKeyDZGSNUXSXNFGOG-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.82
Rot. Bonds6

About [2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943681) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID56943681
Molecular FormulaC26H22F2N4O3
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name[2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3COCCO)ccc2n1
InChIInChI=1S/C26H22F2N4O3/c27-21-10-18(14-35-8-7-33)19(11-22(21)28)15-5-6-23-20(9-15)24(31-26(29)30-23)25(34)32-12-16-3-1-2-4-17(16)13-32/h1-6,9-11,33H,7-8,12-14H2,(H2,29,30,31)
InChIKeyDZGSNUXSXNFGOG-UHFFFAOYSA-N
XLogP3.82
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
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-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943681) is [2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3COCCO)ccc2n1.
What is the InChIKey of [2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is DZGSNUXSXNFGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c27-21-10-18(14-35-8-7-33)19(11-22(21)28)15-5-6-23-20(9-15)24(31-26(29)30-23)25(34)32-12-16-3-1-2-4-17(16)13-32/h1-6,9-11,33H,7-8,12-14H2,(H2,29,30,31).
What are the key properties of [2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 476.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[4,5-difluoro-2-(2-hydroxyethoxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).