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

C54H60N18O7 — CID 158081753

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]benzoic acid;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;1,3-oxazol-2-amine

4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;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;1,3-oxazol-2-amine (PubChem CID 158081753) has the molecular formula C54H60N18O7 and a molecular weight of 1073.19 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]benzoic acid;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;1,3-oxazol-2-amine.

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]benzoic acid;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;1,3-oxazol-2-amine
• PubChem CID: 158081753
• Molecular Formula: C54H60N18O7
• Molecular Weight: 1073.19 g/mol
• Exact Mass: 1072.49
• 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]benzoic acid;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;1,3-oxazol-2-amine
• 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)O)cc3)c3c(N)ncnc32)C1)C1CC1.Nc1ncco1
• InChI: InChI=1S/C27H29N9O3.C24H27N7O3.C3H4N2O/c1-34(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;1-29(17-8-9-17)11-2-3-19(32)30-12-10-18(13-30)31-23-20(22(25)26-14-27-23)21(28-31)15-4-6-16(7-5-15)24(33)34;4-3-5-1-2-6-3/h2-7,11,14,16,19-20H,8-10,12-13,15H2,1H3,(H2,28,30,31)(H,29,32,38);2-7,14,17-18H,8-13H2,1H3,(H,33,34)(H2,25,26,27);1-2H,(H2,4,5)/b2*3-2+;/t20-;18-;/m11./s1
• InChIKey: FNAORBQMEROCEV-UCUUAMLOSA-N
• XLogP: 5.19
• TPSA: 330.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.19
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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]benzoic acid;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;1,3-oxazol-2-amine?

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]benzoic acid;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;1,3-oxazol-2-amine (CID 158081753) 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]benzoic acid;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;1,3-oxazol-2-amine.

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]benzoic acid;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;1,3-oxazol-2-amine?

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]benzoic acid;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;1,3-oxazol-2-amine 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)O)cc3)c3c(N)ncnc32)C1)C1CC1.Nc1ncco1.

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]benzoic acid;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;1,3-oxazol-2-amine?

The InChIKey is FNAORBQMEROCEV-UCUUAMLOSA-N. The full InChI is InChI=1S/C27H29N9O3.C24H27N7O3.C3H4N2O/c1-34(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;1-29(17-8-9-17)11-2-3-19(32)30-12-10-18(13-30)31-23-20(22(25)26-14-27-23)21(28-31)15-4-6-16(7-5-15)24(33)34;4-3-5-1-2-6-3/h2-7,11,14,16,19-20H,8-10,12-13,15H2,1H3,(H2,28,30,31)(H,29,32,38);2-7,14,17-18H,8-13H2,1H3,(H,33,34)(H2,25,26,27);1-2H,(H2,4,5)/b2*3-2+;/t20-;18-;/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]benzoic acid;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;1,3-oxazol-2-amine?

4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;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;1,3-oxazol-2-amine has a molecular weight of 1073.19 g/mol, XLogP of 5.19, 15 rotatable bonds, 5 hydrogen bond donors, and 21 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]benzoic acid;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;1,3-oxazol-2-amine is sourced from PubChem (CID 158081753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).