2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C64H65Cl2F7N14O4 — CID 146609457

About 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 146609457) has the molecular formula C64H65Cl2F7N14O4 and a molecular weight of 1298.21 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146609457
• Molecular Formula: C64H65Cl2F7N14O4
• Molecular Weight: 1298.21 g/mol
• Exact Mass: 1296.46
• IUPAC Name: 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CC(c4ccc(N5CCc6c(nc(OCCNCC(F)(F)F)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(Cl)c(F)ccc45)C(C)(C)N3C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C64H65Cl2F7N14O4/c1-36(67)59(88)86-26-24-84(30-39(86)15-19-74)57-44-18-23-83(33-49(44)77-61(79-57)90-28-21-76-35-64(71,72)73)52-14-11-42(43-10-13-48(70)56(66)54(43)52)46-29-41(81(5)63(46,3)4)34-91-62-78-50-32-82(51-8-6-7-38-9-12-47(69)55(65)53(38)51)22-17-45(50)58(80-62)85-25-27-87(60(89)37(2)68)40(31-85)16-20-75/h6-14,39-41,46,76H,1-2,15-18,21-35H2,3-5H3/t39-,40-,41?,46?/m0/s1
• InChIKey: LORPPFRXRKQKKE-UNIAKTIGSA-N
• XLogP: 10.29
• TPSA: 186.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.21
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 146609457) is 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3CC(c4ccc(N5CCc6c(nc(OCCNCC(F)(F)F)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(Cl)c(F)ccc45)C(C)(C)N3C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is LORPPFRXRKQKKE-UNIAKTIGSA-N. The full InChI is InChI=1S/C64H65Cl2F7N14O4/c1-36(67)59(88)86-26-24-84(30-39(86)15-19-74)57-44-18-23-83(33-49(44)77-61(79-57)90-28-21-76-35-64(71,72)73)52-14-11-42(43-10-13-48(70)56(66)54(43)52)46-29-41(81(5)63(46,3)4)34-91-62-78-50-32-82(51-8-6-7-38-9-12-47(69)55(65)53(38)51)22-17-45(50)58(80-62)85-25-27-87(60(89)37(2)68)40(31-85)16-20-75/h6-14,39-41,46,76H,1-2,15-18,21-35H2,3-5H3/t39-,40-,41?,46?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 1298.21 g/mol, XLogP of 10.29, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[8-chloro-4-[5-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,2-trimethylpyrrolidin-3-yl]-7-fluoronaphthalen-1-yl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146609457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).