N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide

C33H40N8O3 — CID 118623908

About N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide

N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide (PubChem CID 118623908) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide
• PubChem CID: 118623908
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide
• SMILES: Cc1cc(NC(=O)c2cccc(Nc3ccnc4[nH]nc(NC5CCCN(C(=O)N6CCOCC6)C5)c34)c2)ccc1C(C)C
• InChI: InChI=1S/C33H40N8O3/c1-21(2)27-10-9-25(18-22(27)3)37-32(42)23-6-4-7-24(19-23)35-28-11-12-34-30-29(28)31(39-38-30)36-26-8-5-13-41(20-26)33(43)40-14-16-44-17-15-40/h4,6-7,9-12,18-19,21,26H,5,8,13-17,20H2,1-3H3,(H,37,42)(H3,34,35,36,38,39)
• InChIKey: AYTUDUUMJHQYPI-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?

The IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide (CID 118623908) is N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide.

What is the SMILES notation for N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?

The canonical SMILES for N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide is Cc1cc(NC(=O)c2cccc(Nc3ccnc4[nH]nc(NC5CCCN(C(=O)N6CCOCC6)C5)c34)c2)ccc1C(C)C.

What is the InChIKey of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?

The InChIKey is AYTUDUUMJHQYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-21(2)27-10-9-25(18-22(27)3)37-32(42)23-6-4-7-24(19-23)35-28-11-12-34-30-29(28)31(39-38-30)36-26-8-5-13-41(20-26)33(43)40-14-16-44-17-15-40/h4,6-7,9-12,18-19,21,26H,5,8,13-17,20H2,1-3H3,(H,37,42)(H3,34,35,36,38,39).

What are the key properties of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?

N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide has a molecular weight of 596.74 g/mol, XLogP of 5.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide is sourced from PubChem (CID 118623908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).