[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone

C28H23F2N5O2 — CID 46701696

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3C(=O)N3CCCC3)ccc2n1
InChIInChI=1S/C28H23F2N5O2/c29-22-12-19(20(13-23(22)30)26(36)34-9-3-4-10-34)16-7-8-24-21(11-16)25(33-28(31)32-24)27(37)35-14-17-5-1-2-6-18(17)15-35/h1-2,5-8,11-13H,3-4,9-10,14-15H2,(H2,31,32,33)
InChIKeyYXXZMZHOLLKLMY-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.55
Rot. Bonds3

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 46701696) has the molecular formula C28H23F2N5O2 and a molecular weight of 499.52 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID46701696
Molecular FormulaC28H23F2N5O2
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3C(=O)N3CCCC3)ccc2n1
InChIInChI=1S/C28H23F2N5O2/c29-22-12-19(20(13-23(22)30)26(36)34-9-3-4-10-34)16-7-8-24-21(11-16)25(33-28(31)32-24)27(37)35-14-17-5-1-2-6-18(17)15-35/h1-2,5-8,11-13H,3-4,9-10,14-15H2,(H2,31,32,33)
InChIKeyYXXZMZHOLLKLMY-UHFFFAOYSA-N
XLogP4.55
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane
CID 123346237
[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-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 58457227
[2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 134130489
[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]methyl 2-aminopropanoate
CID 77194371
(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]-4,5-difluorophenyl]methyl 2-aminopropanoate;dihydrochloride
CID 77194370
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 58457233
1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide
CID 67368190
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-5-fluorobenzamide
CID 46701760
N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide
CID 59483519

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone (CID 46701696) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3C(=O)N3CCCC3)ccc2n1.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YXXZMZHOLLKLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O2/c29-22-12-19(20(13-23(22)30)26(36)34-9-3-4-10-34)16-7-8-24-21(11-16)25(33-28(31)32-24)27(37)35-14-17-5-1-2-6-18(17)15-35/h1-2,5-8,11-13H,3-4,9-10,14-15H2,(H2,31,32,33).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 499.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46701696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).