5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide

C32H39N9O3 — CID 135204767

About 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135204767) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 135204767
• Molecular Formula: C32H39N9O3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.32
• IUPAC Name: 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(C5(NC(=O)c6noc(C(C)(C)C)n6)CC5)cc4)c23)C1
• InChI: InChI=1S/C32H39N9O3/c1-31(2,3)30-35-28(39-44-30)29(43)36-32(14-15-32)21-10-8-20(9-11-21)23-12-16-33-26-25(23)27(38-37-26)34-22-13-18-41(19-22)24(42)7-6-17-40(4)5/h6-12,16,22H,13-15,17-19H2,1-5H3,(H,36,43)(H2,33,34,37,38)/b7-6+/t22-/m1/s1
• InChIKey: UIMWMYQESXEOHI-XYXUZSOXSA-N
• XLogP: 3.86
• TPSA: 145.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.86
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 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide (CID 135204767) is 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide is CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(C5(NC(=O)c6noc(C(C)(C)C)n6)CC5)cc4)c23)C1.

What is the InChIKey of 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is UIMWMYQESXEOHI-XYXUZSOXSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-31(2,3)30-35-28(39-44-30)29(43)36-32(14-15-32)21-10-8-20(9-11-21)23-12-16-33-26-25(23)27(38-37-26)34-22-13-18-41(19-22)24(42)7-6-17-40(4)5/h6-12,16,22H,13-15,17-19H2,1-5H3,(H,36,43)(H2,33,34,37,38)/b7-6+/t22-/m1/s1.

What are the key properties of 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 597.72 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135204767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).