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

C27H23F2N5O3S — CID 46701368

IUPAC[2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3S(=O)(=O)N3CCC(F)(F)C3)ccc2n1
InChIInChI=1S/C27H23F2N5O3S/c28-27(29)11-12-34(16-27)38(36,37)23-8-4-3-7-20(23)17-9-10-22-21(13-17)24(32-26(30)31-22)25(35)33-14-18-5-1-2-6-19(18)15-33/h1-10,13H,11-12,14-16H2,(H2,30,31,32)
InChIKeySXYFMHQVHXMGHT-UHFFFAOYSA-N
MW535.58 g/mol
LogP4.06
Rot. Bonds4

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

[2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 46701368) has the molecular formula C27H23F2N5O3S and a molecular weight of 535.58 g/mol. Its IUPAC name is [2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID46701368
Molecular FormulaC27H23F2N5O3S
Molecular Weight535.58 g/mol
Exact Mass535.15
IUPAC Name[2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3S(=O)(=O)N3CCC(F)(F)C3)ccc2n1
InChIInChI=1S/C27H23F2N5O3S/c28-27(29)11-12-34(16-27)38(36,37)23-8-4-3-7-20(23)17-9-10-22-21(13-17)24(32-26(30)31-22)25(35)33-14-18-5-1-2-6-19(18)15-33/h1-10,13H,11-12,14-16H2,(H2,30,31,32)
InChIKeySXYFMHQVHXMGHT-UHFFFAOYSA-N
XLogP4.06
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 46701368) is [2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3S(=O)(=O)N3CCC(F)(F)C3)ccc2n1.
What is the InChIKey of [2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is SXYFMHQVHXMGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3S/c28-27(29)11-12-34(16-27)38(36,37)23-8-4-3-7-20(23)17-9-10-22-21(13-17)24(32-26(30)31-22)25(35)33-14-18-5-1-2-6-19(18)15-33/h1-10,13H,11-12,14-16H2,(H2,30,31,32).
What are the key properties of [2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 535.58 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 46701368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).