2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile

C51H42F2N14O4 — CID 156562322

About 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile

2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile (PubChem CID 156562322) has the molecular formula C51H42F2N14O4 and a molecular weight of 952.99 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile
• PubChem CID: 156562322
• Molecular Formula: C51H42F2N14O4
• Molecular Weight: 952.99 g/mol
• Exact Mass: 952.35
• IUPAC Name: 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile
• SMILES: C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(NC(C#N)C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6F)c6c(N)ncnc65)C4)ncnc32)C1
• InChI: InChI=1S/C51H42F2N14O4/c1-30(24-54)50(68)64-20-8-10-31(26-64)67-49-43(45(63-67)38-19-17-36(23-40(38)53)71-34-14-6-3-7-15-34)47(58-29-60-49)61-41(25-55)51(69)65-21-9-11-32(27-65)66-48-42(46(56)57-28-59-48)44(62-66)37-18-16-35(22-39(37)52)70-33-12-4-2-5-13-33/h2-7,12-19,22-23,28-29,31-32,41H,1,8-11,20-21,26-27H2,(H2,56,57,59)(H,58,60,61)/t31-,32-,41?/m1/s1
• InChIKey: VSJJCBAPYHGZGU-NSBSNAMGSA-N
• XLogP: 8.16
• TPSA: 231.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.99
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile?

The IUPAC name of 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile (CID 156562322) is 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile.

What is the SMILES notation for 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile?

The canonical SMILES for 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile is C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(NC(C#N)C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6F)c6c(N)ncnc65)C4)ncnc32)C1.

What is the InChIKey of 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile?

The InChIKey is VSJJCBAPYHGZGU-NSBSNAMGSA-N. The full InChI is InChI=1S/C51H42F2N14O4/c1-30(24-54)50(68)64-20-8-10-31(26-64)67-49-43(45(63-67)38-19-17-36(23-40(38)53)71-34-14-6-3-7-15-34)47(58-29-60-49)61-41(25-55)51(69)65-21-9-11-32(27-65)66-48-42(46(56)57-28-59-48)44(62-66)37-18-16-35(22-39(37)52)70-33-12-4-2-5-13-33/h2-7,12-19,22-23,28-29,31-32,41H,1,8-11,20-21,26-27H2,(H2,56,57,59)(H,58,60,61)/t31-,32-,41?/m1/s1.

What are the key properties of 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile?

2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 952.99 g/mol, XLogP of 8.16, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-[[2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-cyano-2-oxoethyl]amino]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 156562322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).