5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C43H49N13O5S — CID 157104832

About 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 157104832) has the molecular formula C43H49N13O5S and a molecular weight of 860.02 g/mol. Its IUPAC name is 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 157104832
• Molecular Formula: C43H49N13O5S
• Molecular Weight: 860.02 g/mol
• Exact Mass: 859.37
• IUPAC Name: 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6nn(C(C)C)c7cc(Nc8ccnc(-c9cnn(S(=O)(=O)C%10CC%10)c9)n8)ncc67)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H49N13O5S/c1-26(2)56-36-21-38(48-37-10-13-44-39(49-37)29-22-46-54(25-29)62(60,61)31-6-7-31)45-23-34(36)40(50-56)53-18-16-51(17-19-53)24-28-11-14-52(15-12-28)30-5-8-32-33(20-30)43(59)55(42(32)58)35-9-4-27(3)47-41(35)57/h5,8,10,13,20-23,25-26,28,31,35H,3-4,6-7,9,11-12,14-19,24H2,1-2H3,(H,47,57)(H,44,45,48,49)
• InChIKey: XYJZOMQXFUNJKP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 196.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.02
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 157104832) is 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6nn(C(C)C)c7cc(Nc8ccnc(-c9cnn(S(=O)(=O)C%10CC%10)c9)n8)ncc67)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XYJZOMQXFUNJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N13O5S/c1-26(2)56-36-21-38(48-37-10-13-44-39(49-37)29-22-46-54(25-29)62(60,61)31-6-7-31)45-23-34(36)40(50-56)53-18-16-51(17-19-53)24-28-11-14-52(15-12-28)30-5-8-32-33(20-30)43(59)55(42(32)58)35-9-4-27(3)47-41(35)57/h5,8,10,13,20-23,25-26,28,31,35H,3-4,6-7,9,11-12,14-19,24H2,1-2H3,(H,47,57)(H,44,45,48,49).

What are the key properties of 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 860.02 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 157104832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).