4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide

C29H31N9O3 — CID 118623270

About 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide

4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide (PubChem CID 118623270) has the molecular formula C29H31N9O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide
• PubChem CID: 118623270
• Molecular Formula: C29H31N9O3
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.25
• IUPAC Name: 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide
• SMILES: CN(C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5ncccn5)cc4)c23)C1)C1CC1
• InChI: InChI=1S/C29H31N9O3/c1-37(21-7-8-21)16-2-4-24(39)38-17-12-20(18-38)33-27-25-23(11-15-30-26(25)35-36-27)41-22-9-5-19(6-10-22)28(40)34-29-31-13-3-14-32-29/h2-6,9-11,13-15,20-21H,7-8,12,16-18H2,1H3,(H2,30,33,35,36)(H,31,32,34,40)/b4-2+/t20-/m1/s1
• InChIKey: AKVHYCAIBFQCTL-WLMDGNKMSA-N
• XLogP: 3.46
• TPSA: 141.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	3.46
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]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide?

The IUPAC name of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide (CID 118623270) is 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide.

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

The canonical SMILES for 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide is CN(C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5ncccn5)cc4)c23)C1)C1CC1.

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

The InChIKey is AKVHYCAIBFQCTL-WLMDGNKMSA-N. The full InChI is InChI=1S/C29H31N9O3/c1-37(21-7-8-21)16-2-4-24(39)38-17-12-20(18-38)33-27-25-23(11-15-30-26(25)35-36-27)41-22-9-5-19(6-10-22)28(40)34-29-31-13-3-14-32-29/h2-6,9-11,13-15,20-21H,7-8,12,16-18H2,1H3,(H2,30,33,35,36)(H,31,32,34,40)/b4-2+/t20-/m1/s1.

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

4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide has a molecular weight of 553.63 g/mol, XLogP of 3.46, 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]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 118623270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).