2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

C65H72ClF3N14O4 — CID 146609445

About 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (PubChem CID 146609445) has the molecular formula C65H72ClF3N14O4 and a molecular weight of 1205.83 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146609445
• Molecular Formula: C65H72ClF3N14O4
• Molecular Weight: 1205.83 g/mol
• Exact Mass: 1204.55
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(O)C(=C)F)[C@@H](CC#N)C7)n5)CCN(c5cccc7ccc(F)c(C)c57)C6)N(C)C4)cc4cccc(Cl)c24)C3)C[C@H]1CC#N
• InChI: InChI=1S/C65H72ClF3N14O4/c1-39-53(69)15-14-42-9-7-13-56(58(39)42)78-23-18-50-54(35-78)72-65(75-60(50)80-25-27-82(62(84)40(2)67)46(33-80)16-20-70)87-38-49-30-45(32-77(49)5)44-29-43-10-6-12-52(66)59(43)57(31-44)79-24-19-51-55(36-79)73-64(86-37-48-11-8-22-76(48)4)74-61(51)81-26-28-83(63(85)41(3)68)47(34-81)17-21-71/h6-7,9-10,12-15,29,31,45-49,62,84H,2-3,8,11,16-19,22-28,30,32-38H2,1,4-5H3/t45?,46-,47+,48-,49-,62?/m0/s1
• InChIKey: WSJSNGYTXZBURD-QEDCGXJPSA-N
• XLogP: 8.76
• TPSA: 180.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.83
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (CID 146609445) is 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(O)C(=C)F)[C@@H](CC#N)C7)n5)CCN(c5cccc7ccc(F)c(C)c57)C6)N(C)C4)cc4cccc(Cl)c24)C3)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The InChIKey is WSJSNGYTXZBURD-QEDCGXJPSA-N. The full InChI is InChI=1S/C65H72ClF3N14O4/c1-39-53(69)15-14-42-9-7-13-56(58(39)42)78-23-18-50-54(35-78)72-65(75-60(50)80-25-27-82(62(84)40(2)67)46(33-80)16-20-70)87-38-49-30-45(32-77(49)5)44-29-43-10-6-12-52(66)59(43)57(31-44)79-24-19-51-55(36-79)73-64(86-37-48-11-8-22-76(48)4)74-61(51)81-26-28-83(63(85)41(3)68)47(34-81)17-21-71/h6-7,9-10,12-15,29,31,45-49,62,84H,2-3,8,11,16-19,22-28,30,32-38H2,1,4-5H3/t45?,46-,47+,48-,49-,62?/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile has a molecular weight of 1205.83 g/mol, XLogP of 8.76, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3R)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146609445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).