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

C27H23F2N5O4S — CID 58457227

IUPAC[2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3S(=O)(=O)N3CCC(O)C3)ccc2n1
InChIInChI=1S/C27H23F2N5O4S/c28-21-10-19(24(11-22(21)29)39(37,38)34-8-7-18(35)14-34)15-5-6-23-20(9-15)25(32-27(30)31-23)26(36)33-12-16-3-1-2-4-17(16)13-33/h1-6,9-11,18,35H,7-8,12-14H2,(H2,30,31,32)
InChIKeyLOVSTTHFOGAGCV-UHFFFAOYSA-N
MW551.58 g/mol
LogP3.07
Rot. Bonds4

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

[2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 58457227) has the molecular formula C27H23F2N5O4S and a molecular weight of 551.58 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID58457227
Molecular FormulaC27H23F2N5O4S
Molecular Weight551.58 g/mol
Exact Mass551.14
IUPAC Name[2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3S(=O)(=O)N3CCC(O)C3)ccc2n1
InChIInChI=1S/C27H23F2N5O4S/c28-21-10-19(24(11-22(21)29)39(37,38)34-8-7-18(35)14-34)15-5-6-23-20(9-15)25(32-27(30)31-23)26(36)33-12-16-3-1-2-4-17(16)13-33/h1-6,9-11,18,35H,7-8,12-14H2,(H2,30,31,32)
InChIKeyLOVSTTHFOGAGCV-UHFFFAOYSA-N
XLogP3.07
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 58457227) is [2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3S(=O)(=O)N3CCC(O)C3)ccc2n1.
What is the InChIKey of [2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is LOVSTTHFOGAGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O4S/c28-21-10-19(24(11-22(21)29)39(37,38)34-8-7-18(35)14-34)15-5-6-23-20(9-15)25(32-27(30)31-23)26(36)33-12-16-3-1-2-4-17(16)13-33/h1-6,9-11,18,35H,7-8,12-14H2,(H2,30,31,32).
What are the key properties of [2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[4,5-difluoro-2-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 551.58 g/mol, XLogP of 3.07, 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-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 58457227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).