4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide

C31H37N9O3 — CID 118623610

About 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide

4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide (PubChem CID 118623610) has the molecular formula C31H37N9O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide
• PubChem CID: 118623610
• Molecular Formula: C31H37N9O3
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.30
• IUPAC Name: 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)/C=C/CN(C)C6CC6)C5)c34)cc2)nn1C
• InChI: InChI=1S/C31H37N9O3/c1-20-18-26(37-39(20)3)34-31(42)21-8-12-24(13-9-21)43-25-14-15-32-29-28(25)30(36-35-29)33-22-6-4-17-40(19-22)27(41)7-5-16-38(2)23-10-11-23/h5,7-9,12-15,18,22-23H,4,6,10-11,16-17,19H2,1-3H3,(H,34,37,42)(H2,32,33,35,36)/b7-5+/t22-/m1/s1
• InChIKey: VLYYAWFWDZHJTK-YHCZKZFASA-N
• XLogP: 4.10
• TPSA: 133.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide?

The IUPAC name of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide (CID 118623610) is 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide.

What is the SMILES notation for 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide?

The canonical SMILES for 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide is Cc1cc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)/C=C/CN(C)C6CC6)C5)c34)cc2)nn1C.

What is the InChIKey of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide?

The InChIKey is VLYYAWFWDZHJTK-YHCZKZFASA-N. The full InChI is InChI=1S/C31H37N9O3/c1-20-18-26(37-39(20)3)34-31(42)21-8-12-24(13-9-21)43-25-14-15-32-29-28(25)30(36-35-29)33-22-6-4-17-40(19-22)27(41)7-5-16-38(2)23-10-11-23/h5,7-9,12-15,18,22-23H,4,6,10-11,16-17,19H2,1-3H3,(H,34,37,42)(H2,32,33,35,36)/b7-5+/t22-/m1/s1.

What are the key properties of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide?

4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide has a molecular weight of 583.70 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide is sourced from PubChem (CID 118623610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).