6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one

C21H17ClFN5O3S — CID 67071313

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2F)C=NC3=O)ncc1Cl
InChIInChI=1S/C21H17ClFN5O3S/c1-11(2)32(30,31)18-6-4-3-5-16(18)26-19-14(22)10-25-21(28-19)27-17-8-13-12(7-15(17)23)9-24-20(13)29/h3-11H,1-2H3,(H2,25,26,27,28)
InChIKeyWRCSCCKDFSONCN-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.51
Rot. Bonds6

About 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one (PubChem CID 67071313) has the molecular formula C21H17ClFN5O3S and a molecular weight of 473.92 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one.

Molecular Properties

Compound Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one
PubChem CID67071313
Molecular FormulaC21H17ClFN5O3S
Molecular Weight473.92 g/mol
Exact Mass473.07
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2F)C=NC3=O)ncc1Cl
InChIInChI=1S/C21H17ClFN5O3S/c1-11(2)32(30,31)18-6-4-3-5-16(18)26-19-14(22)10-25-21(28-19)27-17-8-13-12(7-15(17)23)9-24-20(13)29/h3-11H,1-2H3,(H2,25,26,27,28)
InChIKeyWRCSCCKDFSONCN-UHFFFAOYSA-N
XLogP4.51
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one with MolForge

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Related Compounds

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 164617258
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyridin-2-ylamino)benzamide
CID 10831510
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(pyrimidin-2-ylamino)benzamide
CID 11792006
US10450297, Example 77
CID 57584800
5-chloro-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 76281907
5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 90655792
US10450297, Example 22
CID 57584452
US10450297, Example 229
CID 57584506
US10450297, Example 52
CID 57584811
3-[[4-(4-Methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
N-(2-aminophenyl)-4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide
CID 153529323
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 164611080

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one?
The IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one (CID 67071313) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one.
What is the SMILES notation for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one?
The canonical SMILES for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2F)C=NC3=O)ncc1Cl.
What is the InChIKey of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one?
The InChIKey is WRCSCCKDFSONCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S/c1-11(2)32(30,31)18-6-4-3-5-16(18)26-19-14(22)10-25-21(28-19)27-17-8-13-12(7-15(17)23)9-24-20(13)29/h3-11H,1-2H3,(H2,25,26,27,28).
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one has a molecular weight of 473.92 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one is sourced from PubChem (CID 67071313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).