6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one

C37H43BrN12O3S — CID 175906689

About 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one

6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175906689) has the molecular formula C37H43BrN12O3S and a molecular weight of 815.80 g/mol. Its IUPAC name is 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one
• PubChem CID: 175906689
• Molecular Formula: C37H43BrN12O3S
• Molecular Weight: 815.80 g/mol
• Exact Mass: 814.25
• IUPAC Name: 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one
• SMILES: CC(C)n1nc(N2CCN(Cc3cc4c(cc3Br)C(=O)N(C3CCCNC3)C4)CC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
• InChI: InChI=1S/C37H43BrN12O3S/c1-23(2)50-32-16-34(43-33-7-9-40-35(44-33)26-17-42-49(22-26)54(52,53)28-5-6-28)41-19-30(32)36(45-50)47-12-10-46(11-13-47)20-25-14-24-21-48(27-4-3-8-39-18-27)37(51)29(24)15-31(25)38/h7,9,14-17,19,22-23,27-28,39H,3-6,8,10-13,18,20-21H2,1-2H3,(H,40,41,43,44)
• InChIKey: MAXZDWLLFCOVLH-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 159.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.80
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one?

The IUPAC name of 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one (CID 175906689) is 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one.

What is the SMILES notation for 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one?

The canonical SMILES for 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one is CC(C)n1nc(N2CCN(Cc3cc4c(cc3Br)C(=O)N(C3CCCNC3)C4)CC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21.

What is the InChIKey of 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one?

The InChIKey is MAXZDWLLFCOVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43BrN12O3S/c1-23(2)50-32-16-34(43-33-7-9-40-35(44-33)26-17-42-49(22-26)54(52,53)28-5-6-28)41-19-30(32)36(45-50)47-12-10-46(11-13-47)20-25-14-24-21-48(27-4-3-8-39-18-27)37(51)29(24)15-31(25)38/h7,9,14-17,19,22-23,27-28,39H,3-6,8,10-13,18,20-21H2,1-2H3,(H,40,41,43,44).

What are the key properties of 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one?

6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 815.80 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-[[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]-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175906689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).