6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

C23H23ClN4O4S — CID 170647953

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(=O)OC3(C)C)ncc1Cl
InChIInChI=1S/C23H23ClN4O4S/c1-13(2)33(30,31)19-8-6-5-7-18(19)27-20-17(24)12-25-22(28-20)26-14-9-10-16-15(11-14)21(29)32-23(16,3)4/h5-13H,1-4H3,(H2,25,26,27,28)
InChIKeyNQBGYXPEBHBQGO-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.20
Rot. Bonds6

About 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 170647953) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
PubChem CID170647953
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(=O)OC3(C)C)ncc1Cl
InChIInChI=1S/C23H23ClN4O4S/c1-13(2)33(30,31)19-8-6-5-7-18(19)27-20-17(24)12-25-22(28-20)26-14-9-10-16-15(11-14)21(29)32-23(16,3)4/h5-13H,1-4H3,(H2,25,26,27,28)
InChIKeyNQBGYXPEBHBQGO-UHFFFAOYSA-N
XLogP5.20
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 164615089
5-chloro-2-N-(2,5-dimethylpyrazol-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235543
5-chloro-2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134135463
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67465463
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 127031879
7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 127032117
5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048445
3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-10-one
CID 141457800

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
The IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 170647953) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.
What is the SMILES notation for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
The canonical SMILES for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(=O)OC3(C)C)ncc1Cl.
What is the InChIKey of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
The InChIKey is NQBGYXPEBHBQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-13(2)33(30,31)19-8-6-5-7-18(19)27-20-17(24)12-25-22(28-20)26-14-9-10-16-15(11-14)21(29)32-23(16,3)4/h5-13H,1-4H3,(H2,25,26,27,28).
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 486.98 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 170647953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).