tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate

C33H37N7O4 — CID 123684622

About tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate

tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate (PubChem CID 123684622) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate
• PubChem CID: 123684622
• Molecular Formula: C33H37N7O4
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.29
• IUPAC Name: tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate
• SMILES: CC(C)(C)OC(=O)N(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C33H37N7O4/c1-33(2,3)44-32(42)39(23-13-14-23)18-7-10-27(41)38-19-17-24(20-38)40-31-28(30(34)35-21-36-31)29(37-40)22-11-15-26(16-12-22)43-25-8-5-4-6-9-25/h4-12,15-16,21,23-24H,13-14,17-20H2,1-3H3,(H2,34,35,36)/t24-/m1/s1
• InChIKey: BBLVNYRNMKZSBT-XMMPIXPASA-N
• XLogP: 5.60
• TPSA: 128.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
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 tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate?

The IUPAC name of tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate (CID 123684622) is tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate?

The canonical SMILES for tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.

What is the InChIKey of tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate?

The InChIKey is BBLVNYRNMKZSBT-XMMPIXPASA-N. The full InChI is InChI=1S/C33H37N7O4/c1-33(2,3)44-32(42)39(23-13-14-23)18-7-10-27(41)38-19-17-24(20-38)40-31-28(30(34)35-21-36-31)29(37-40)22-11-15-26(16-12-22)43-25-8-5-4-6-9-25/h4-12,15-16,21,23-24H,13-14,17-20H2,1-3H3,(H2,34,35,36)/t24-/m1/s1.

What are the key properties of tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate?

tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate has a molecular weight of 595.70 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 123684622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).