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

C28H26F2N6O3S — CID 58457238

IUPAC[2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCN1CCN(S(=O)(=O)c2cc(F)c(F)cc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1
InChIInChI=1S/C28H26F2N6O3S/c1-34-8-10-36(11-9-34)40(38,39)25-14-23(30)22(29)13-20(25)17-6-7-24-21(12-17)26(33-28(31)32-24)27(37)35-15-18-4-2-3-5-19(18)16-35/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33)
InChIKeyXRKSHBADVMPKKX-UHFFFAOYSA-N
MW564.62 g/mol
LogP3.25
Rot. Bonds4

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

[2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 58457238) has the molecular formula C28H26F2N6O3S and a molecular weight of 564.62 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID58457238
Molecular FormulaC28H26F2N6O3S
Molecular Weight564.62 g/mol
Exact Mass564.18
IUPAC Name[2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCN1CCN(S(=O)(=O)c2cc(F)c(F)cc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1
InChIInChI=1S/C28H26F2N6O3S/c1-34-8-10-36(11-9-34)40(38,39)25-14-23(30)22(29)13-20(25)17-6-7-24-21(12-17)26(33-28(31)32-24)27(37)35-15-18-4-2-3-5-19(18)16-35/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33)
InChIKeyXRKSHBADVMPKKX-UHFFFAOYSA-N
XLogP3.25
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 58457238) is [2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is CN1CCN(S(=O)(=O)c2cc(F)c(F)cc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1.
What is the InChIKey of [2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is XRKSHBADVMPKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3S/c1-34-8-10-36(11-9-34)40(38,39)25-14-23(30)22(29)13-20(25)17-6-7-24-21(12-17)26(33-28(31)32-24)27(37)35-15-18-4-2-3-5-19(18)16-35/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33).
What are the key properties of [2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 564.62 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[4,5-difluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 58457238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).