4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide

C54H58N18O5S — CID 159720739

About 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide

4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 159720739) has the molecular formula C54H58N18O5S and a molecular weight of 1071.25 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 159720739
• Molecular Formula: C54H58N18O5S
• Molecular Weight: 1071.25 g/mol
• Exact Mass: 1070.46
• IUPAC Name: 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
• SMILES: CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncco4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C27H29N9O3.C27H29N9O2S/c2*1-34(19-8-9-19)12-2-3-21(37)35-13-10-20(15-35)36-25-22(24(28)30-16-31-25)23(33-36)17-4-6-18(7-5-17)26(38)32-27-29-11-14-39-27/h2*2-7,11,14,16,19-20H,8-10,12-13,15H2,1H3,(H2,28,30,31)(H,29,32,38)/b2*3-2+/t2*20-/m11/s1
• InChIKey: MZZRCLWLPOMXJI-LRMQPODRSA-N
• XLogP: 5.95
• TPSA: 283.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.25
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 159720739) is 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide is CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncco4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1)C1CC1.

What is the InChIKey of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is MZZRCLWLPOMXJI-LRMQPODRSA-N. The full InChI is InChI=1S/C27H29N9O3.C27H29N9O2S/c2*1-34(19-8-9-19)12-2-3-21(37)35-13-10-20(15-35)36-25-22(24(28)30-16-31-25)23(33-36)17-4-6-18(7-5-17)26(38)32-27-29-11-14-39-27/h2*2-7,11,14,16,19-20H,8-10,12-13,15H2,1H3,(H2,28,30,31)(H,29,32,38)/b2*3-2+/t2*20-/m11/s1.

What are the key properties of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?

4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 1071.25 g/mol, XLogP of 5.95, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 159720739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).