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

C36H41N7O2 — CID 118623887

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

3-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide (PubChem CID 118623887) has the molecular formula C36H41N7O2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 3-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
• PubChem CID: 118623887
• Molecular Formula: C36H41N7O2
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.33
• IUPAC Name: 3-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Nc4cccc(C(=O)Nc5ccc(C(C)C)c(C)c5)c4)ccnc32)cc1
• InChI: InChI=1S/C36H41N7O2/c1-23(2)31-15-12-28(19-24(31)3)41-36(44)26-7-5-8-27(20-26)39-32-16-18-38-35-33(32)34(40-29-9-6-17-37-21-29)42-43(35)22-25-10-13-30(45-4)14-11-25/h5,7-8,10-16,18-20,23,29,37H,6,9,17,21-22H2,1-4H3,(H,38,39)(H,40,42)(H,41,44)/t29-/m1/s1
• InChIKey: UQUWMORHCHSZCP-GDLZYMKVSA-N
• XLogP: 7.08
• TPSA: 105.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide (CID 118623887) is 3-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide.

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

The canonical SMILES for 3-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide is COc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Nc4cccc(C(=O)Nc5ccc(C(C)C)c(C)c5)c4)ccnc32)cc1.

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

The InChIKey is UQUWMORHCHSZCP-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H41N7O2/c1-23(2)31-15-12-28(19-24(31)3)41-36(44)26-7-5-8-27(20-26)39-32-16-18-38-35-33(32)34(40-29-9-6-17-37-21-29)42-43(35)22-25-10-13-30(45-4)14-11-25/h5,7-8,10-16,18-20,23,29,37H,6,9,17,21-22H2,1-4H3,(H,38,39)(H,40,42)(H,41,44)/t29-/m1/s1.

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

3-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide has a molecular weight of 603.77 g/mol, XLogP of 7.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 118623887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).