1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one

C31H35N7O2 — CID 71208097

About 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one (PubChem CID 71208097) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one
• PubChem CID: 71208097
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one
• SMILES: CC(C)N(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C31H35N7O2/c1-21(2)37(23-12-13-23)17-6-9-27(39)36-18-16-24(19-36)38-31-28(30(32)33-20-34-31)29(35-38)22-10-14-26(15-11-22)40-25-7-4-3-5-8-25/h3-11,14-15,20-21,23-24H,12-13,16-19H2,1-2H3,(H2,32,33,34)/t24-/m1/s1
• InChIKey: MWSIRPCJTTYKQY-XMMPIXPASA-N
• XLogP: 5.07
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one (CID 71208097) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one is CC(C)N(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one?

The InChIKey is MWSIRPCJTTYKQY-XMMPIXPASA-N. The full InChI is InChI=1S/C31H35N7O2/c1-21(2)37(23-12-13-23)17-6-9-27(39)36-18-16-24(19-36)38-31-28(30(32)33-20-34-31)29(35-38)22-10-14-26(15-11-22)40-25-7-4-3-5-8-25/h3-11,14-15,20-21,23-24H,12-13,16-19H2,1-2H3,(H2,32,33,34)/t24-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one?

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one has a molecular weight of 537.67 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one is sourced from PubChem (CID 71208097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).