2-[(2S)-4-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C69H76Cl2F4N14O5 — CID 146609459

About 2-[(2S)-4-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 146609459) has the molecular formula C69H76Cl2F4N14O5 and a molecular weight of 1328.36 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146609459
• Molecular Formula: C69H76Cl2F4N14O5
• Molecular Weight: 1328.36 g/mol
• Exact Mass: 1326.54
• IUPAC Name: 2-[(2S)-4-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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(OC[C@@H]3C[C@@H](OCc4cc(F)c(Cl)c5c(N6CCc7c(nc(O[C@@H]8CCCC[C@H]8N(C)C)nc7N7CCN(C(=O)C(=C)F)[C@@H](CC#N)C7)C6)cccc45)CN3C(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C69H76Cl2F4N14O5/c1-40(2)89-35-48(32-47(89)39-93-68-78-54-36-83(57-14-9-11-43-17-18-52(74)62(70)60(43)57)25-21-50(54)64(80-68)85-27-29-87(66(90)41(3)72)45(33-85)19-23-76)92-38-44-31-53(75)63(71)61-49(44)12-10-15-58(61)84-26-22-51-55(37-84)79-69(94-59-16-8-7-13-56(59)82(5)6)81-65(51)86-28-30-88(67(91)42(4)73)46(34-86)20-24-77/h9-12,14-15,17-18,31,40,45-48,56,59H,3-4,7-8,13,16,19-22,25-30,32-39H2,1-2,5-6H3/t45-,46-,47-,48+,56+,59+/m0/s1
• InChIKey: PCQJUJZRJVAGPN-WPHLAXJDSA-N
• XLogP: 10.81
• TPSA: 186.89 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.36
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
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,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 146609459) is 2-[(2S)-4-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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(OC[C@@H]3C[C@@H](OCc4cc(F)c(Cl)c5c(N6CCc7c(nc(O[C@@H]8CCCC[C@H]8N(C)C)nc7N7CCN(C(=O)C(=C)F)[C@@H](CC#N)C7)C6)cccc45)CN3C(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is PCQJUJZRJVAGPN-WPHLAXJDSA-N. The full InChI is InChI=1S/C69H76Cl2F4N14O5/c1-40(2)89-35-48(32-47(89)39-93-68-78-54-36-83(57-14-9-11-43-17-18-52(74)62(70)60(43)57)25-21-50(54)64(80-68)85-27-29-87(66(90)41(3)72)45(33-85)19-23-76)92-38-44-31-53(75)63(71)61-49(44)12-10-15-58(61)84-26-22-51-55(37-84)79-69(94-59-16-8-7-13-56(59)82(5)6)81-65(51)86-28-30-88(67(91)42(4)73)46(34-86)20-24-77/h9-12,14-15,17-18,31,40,45-48,56,59H,3-4,7-8,13,16,19-22,25-30,32-39H2,1-2,5-6H3/t45-,46-,47-,48+,56+,59+/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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 1328.36 g/mol, XLogP of 10.81, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S,4R)-4-[[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]methoxy]-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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 146609459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).