7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

C35H38N8O4S — CID 59441626

About 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 59441626) has the molecular formula C35H38N8O4S and a molecular weight of 666.81 g/mol. Its IUPAC name is 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
• PubChem CID: 59441626
• Molecular Formula: C35H38N8O4S
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.27
• IUPAC Name: 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
• SMILES: COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3c2C(=O)NC3)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
• InChI: InChI=1S/C35H38N8O4S/c1-22(2)41-16-18-42(19-17-41)25-10-13-28(30(20-25)47-4)38-35-39-32(37-29-7-5-6-24-21-36-34(44)31(24)29)27-14-15-43(33(27)40-35)48(45,46)26-11-8-23(3)9-12-26/h5-15,20,22H,16-19,21H2,1-4H3,(H,36,44)(H2,37,38,39,40)
• InChIKey: NYXQRUOOMJUJNW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 133.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (CID 59441626) is 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3c2C(=O)NC3)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1.

What is the InChIKey of 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The InChIKey is NYXQRUOOMJUJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O4S/c1-22(2)41-16-18-42(19-17-41)25-10-13-28(30(20-25)47-4)38-35-39-32(37-29-7-5-6-24-21-36-34(44)31(24)29)27-14-15-43(33(27)40-35)48(45,46)26-11-8-23(3)9-12-26/h5-15,20,22H,16-19,21H2,1-4H3,(H,36,44)(H2,37,38,39,40).

What are the key properties of 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 666.81 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 59441626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).