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

C27H29N9O2S — CID 123250456

About 4-[4-amino-1-[(3R)-1-[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-[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 123250456) has the molecular formula C27H29N9O2S and a molecular weight of 543.66 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[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-[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: 123250456
• Molecular Formula: C27H29N9O2S
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.22
• IUPAC Name: 4-[4-amino-1-[(3R)-1-[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(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C27H29N9O2S/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/h2-7,11,14,16,19-20H,8-10,12-13,15H2,1H3,(H2,28,30,31)(H,29,32,38)/t20-/m1/s1
• InChIKey: BOVHYOBQEPVCGW-HXUWFJFHSA-N
• XLogP: 3.21
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[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-[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 123250456) is 4-[4-amino-1-[(3R)-1-[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-[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-[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(CC=CC(=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-[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 BOVHYOBQEPVCGW-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N9O2S/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/h2-7,11,14,16,19-20H,8-10,12-13,15H2,1H3,(H2,28,30,31)(H,29,32,38)/t20-/m1/s1.

What are the key properties of 4-[4-amino-1-[(3R)-1-[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-[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 543.66 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-[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 123250456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).