2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

C32H34N8O2 — CID 67501608

About 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 67501608) has the molecular formula C32H34N8O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
• PubChem CID: 67501608
• Molecular Formula: C32H34N8O2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.28
• IUPAC Name: 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
• SMILES: CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)CN)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
• InChI: InChI=1S/C32H34N8O2/c1-19(2)30-29-24(21-15-20-5-3-4-6-26(20)36-18-21)9-12-35-32(29)40(38-30)23-7-8-25(31(34)42)27(16-23)37-22-10-13-39(14-11-22)28(41)17-33/h3-9,12,15-16,18-19,22,37H,10-11,13-14,17,33H2,1-2H3,(H2,34,42)
• InChIKey: YSRMLAQSSRGSMM-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 145.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

The IUPAC name of 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (CID 67501608) is 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

What is the SMILES notation for 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

The canonical SMILES for 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)CN)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12.

What is the InChIKey of 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

The InChIKey is YSRMLAQSSRGSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O2/c1-19(2)30-29-24(21-15-20-5-3-4-6-26(20)36-18-21)9-12-35-32(29)40(38-30)23-7-8-25(31(34)42)27(16-23)37-22-10-13-39(14-11-22)28(41)17-33/h3-9,12,15-16,18-19,22,37H,10-11,13-14,17,33H2,1-2H3,(H2,34,42).

What are the key properties of 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 562.68 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-aminoacetyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67501608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).