6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one

C25H28ClN5O4S — CID 59764403

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C)C2
InChIInChI=1S/C25H28ClN5O4S/c1-14(2)35-21-10-16-13-31(5)24(32)17(16)11-20(21)29-25-27-12-18(26)23(30-25)28-19-8-6-7-9-22(19)36(33,34)15(3)4/h6-12,14-15H,13H2,1-5H3,(H2,27,28,29,30)
InChIKeyXQWYOAKZJJQAKK-UHFFFAOYSA-N
MW530.05 g/mol
LogP5.17
Rot. Bonds8

About 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 59764403) has the molecular formula C25H28ClN5O4S and a molecular weight of 530.05 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one
PubChem CID59764403
Molecular FormulaC25H28ClN5O4S
Molecular Weight530.05 g/mol
Exact Mass529.16
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C)C2
InChIInChI=1S/C25H28ClN5O4S/c1-14(2)35-21-10-16-13-31(5)24(32)17(16)11-20(21)29-25-27-12-18(26)23(30-25)28-19-8-6-7-9-22(19)36(33,34)15(3)4/h6-12,14-15H,13H2,1-5H3,(H2,27,28,29,30)
InChIKeyXQWYOAKZJJQAKK-UHFFFAOYSA-N
XLogP5.17
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one?
The IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one (CID 59764403) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one.
What is the SMILES notation for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one?
The canonical SMILES for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one is CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C)C2.
What is the InChIKey of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one?
The InChIKey is XQWYOAKZJJQAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S/c1-14(2)35-21-10-16-13-31(5)24(32)17(16)11-20(21)29-25-27-12-18(26)23(30-25)28-19-8-6-7-9-22(19)36(33,34)15(3)4/h6-12,14-15H,13H2,1-5H3,(H2,27,28,29,30).
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 530.05 g/mol, XLogP of 5.17, 8 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]-2-methyl-5-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 59764403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).