[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone

C32H40N8O3S — CID 25225149

About [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone

[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone (PubChem CID 25225149) has the molecular formula C32H40N8O3S and a molecular weight of 616.79 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 25225149
• Molecular Formula: C32H40N8O3S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.29
• IUPAC Name: [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)cn2)nc2[nH]ccc12
• InChI: InChI=1S/C32H40N8O3S/c1-22(2)44(42,43)28-7-5-4-6-26(28)35-27-20-30(37-31-25(27)10-13-33-31)36-29-9-8-23(21-34-29)32(41)40-14-11-24(12-15-40)39-18-16-38(3)17-19-39/h4-10,13,20-22,24H,11-12,14-19H2,1-3H3,(H3,33,34,35,36,37)
• InChIKey: BUHHZTRRBSFRAY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 126.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone?

The IUPAC name of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone (CID 25225149) is [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone.

What is the SMILES notation for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone?

The canonical SMILES for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone is CC(C)S(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)cn2)nc2[nH]ccc12.

What is the InChIKey of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone?

The InChIKey is BUHHZTRRBSFRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3S/c1-22(2)44(42,43)28-7-5-4-6-26(28)35-27-20-30(37-31-25(27)10-13-33-31)36-29-9-8-23(21-34-29)32(41)40-14-11-24(12-15-40)39-18-16-38(3)17-19-39/h4-10,13,20-22,24H,11-12,14-19H2,1-3H3,(H3,33,34,35,36,37).

What are the key properties of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone?

[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone has a molecular weight of 616.79 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 25225149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).