1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one

C29H27F3N6O2 — CID 78079302

About 1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one

1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 78079302) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one
• PubChem CID: 78079302
• Molecular Formula: C29H27F3N6O2
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CC1CCCN1C(=O)C(=CC1CC1)C(F)(F)F
• InChI: InChI=1S/C29H27F3N6O2/c30-29(31,32)23(15-18-8-9-18)28(39)37-14-4-5-20(37)16-38-27-24(26(33)34-17-35-27)25(36-38)19-10-12-22(13-11-19)40-21-6-2-1-3-7-21/h1-3,6-7,10-13,15,17-18,20H,4-5,8-9,14,16H2,(H2,33,34,35)
• InChIKey: MNMCQZNTIMKGAU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one (CID 78079302) is 1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one.

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

The canonical SMILES for 1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CC1CCCN1C(=O)C(=CC1CC1)C(F)(F)F.

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

The InChIKey is MNMCQZNTIMKGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c30-29(31,32)23(15-18-8-9-18)28(39)37-14-4-5-20(37)16-38-27-24(26(33)34-17-35-27)25(36-38)19-10-12-22(13-11-19)40-21-6-2-1-3-7-21/h1-3,6-7,10-13,15,17-18,20H,4-5,8-9,14,16H2,(H2,33,34,35).

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

1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 548.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 78079302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).