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

C25H18F2N8O — CID 134130489

IUPAC[2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3Cc3nn[nH]n3)ccc2n1
InChIInChI=1S/C25H18F2N8O/c26-19-8-16(9-22-31-33-34-32-22)17(10-20(19)27)13-5-6-21-18(7-13)23(30-25(28)29-21)24(36)35-11-14-3-1-2-4-15(14)12-35/h1-8,10H,9,11-12H2,(H2,28,29,30)(H,31,32,33,34)
InChIKeyJHBLTHSWFGYYAX-UHFFFAOYSA-N
MW484.47 g/mol
LogP3.42
Rot. Bonds4

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

[2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 134130489) has the molecular formula C25H18F2N8O and a molecular weight of 484.47 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID134130489
Molecular FormulaC25H18F2N8O
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name[2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3Cc3nn[nH]n3)ccc2n1
InChIInChI=1S/C25H18F2N8O/c26-19-8-16(9-22-31-33-34-32-22)17(10-20(19)27)13-5-6-21-18(7-13)23(30-25(28)29-21)24(36)35-11-14-3-1-2-4-15(14)12-35/h1-8,10H,9,11-12H2,(H2,28,29,30)(H,31,32,33,34)
InChIKeyJHBLTHSWFGYYAX-UHFFFAOYSA-N
XLogP3.42
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943579
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate
CID 77194371
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride
CID 77194370
[2-amino-6-[2-(aminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 59483557
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone
CID 46701696
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,5-diaminopentanoate;formic acid
CID 158423811
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane
CID 123346237
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetamide
CID 52938192
[2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943479
(2-amino-6-pyridin-4-ylquinazolin-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 25161019
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 58457233
[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol
CID 157434046

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 134130489) is [2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3Cc3nn[nH]n3)ccc2n1.
What is the InChIKey of [2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is JHBLTHSWFGYYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8O/c26-19-8-16(9-22-31-33-34-32-22)17(10-20(19)27)13-5-6-21-18(7-13)23(30-25(28)29-21)24(36)35-11-14-3-1-2-4-15(14)12-35/h1-8,10H,9,11-12H2,(H2,28,29,30)(H,31,32,33,34).
What are the key properties of [2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 484.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 134130489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).