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

C65H70Cl2F2N14O5 — CID 146531087

About 2-[(2S)-4-[2-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 146531087) has the molecular formula C65H70Cl2F2N14O5 and a molecular weight of 1236.27 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146531087
• Molecular Formula: C65H70Cl2F2N14O5
• Molecular Weight: 1236.27 g/mol
• Exact Mass: 1234.50
• IUPAC Name: 2-[(2S)-4-[2-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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]3CC(c4cc(N5CCc6c(nc(OC[C@H]7C[C@@H](OC)CN7C)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(Cl)cccc5c4)N(C)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C65H70Cl2F2N14O5/c1-39(68)62(84)82-25-23-80(32-45(82)15-19-70)60-49-17-21-78(55-14-8-10-42-9-6-12-51(66)58(42)55)35-53(49)72-64(74-60)87-37-41-27-56(77(4)31-41)44-28-43-11-7-13-52(67)59(43)57(29-44)79-22-18-50-54(36-79)73-65(88-38-47-30-48(86-5)34-76(47)3)75-61(50)81-24-26-83(63(85)40(2)69)46(33-81)16-20-71/h6-14,28-29,41,45-48,56H,1-2,15-18,21-27,30-38H2,3-5H3/t41-,45+,46+,47-,48-,56?/m1/s1
• InChIKey: LCVDXQTWDJFSNO-MNHBKWSMSA-N
• XLogP: 9.00
• TPSA: 186.89 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.27
LogP ≤ 5	9.00
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-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 146531087) is 2-[(2S)-4-[2-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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]3CC(c4cc(N5CCc6c(nc(OC[C@H]7C[C@@H](OC)CN7C)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(Cl)cccc5c4)N(C)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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 LCVDXQTWDJFSNO-MNHBKWSMSA-N. The full InChI is InChI=1S/C65H70Cl2F2N14O5/c1-39(68)62(84)82-25-23-80(32-45(82)15-19-70)60-49-17-21-78(55-14-8-10-42-9-6-12-51(66)58(42)55)35-53(49)72-64(74-60)87-37-41-27-56(77(4)31-41)44-28-43-11-7-13-52(67)59(43)57(29-44)79-22-18-50-54(36-79)73-65(88-38-47-30-48(86-5)34-76(47)3)75-61(50)81-24-26-83(63(85)40(2)69)46(33-81)16-20-71/h6-14,28-29,41,45-48,56H,1-2,15-18,21-27,30-38H2,3-5H3/t41-,45+,46+,47-,48-,56?/m1/s1.

What are the key properties of 2-[(2S)-4-[2-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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 1236.27 g/mol, XLogP of 9.00, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(3R)-5-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-3-yl]methoxy]-7-(8-chloronaphthalen-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 146531087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).