2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile

C36H42ClF3N8O2 — CID 175579600

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 175579600) has the molecular formula C36H42ClF3N8O2 and a molecular weight of 711.23 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 175579600
• Molecular Formula: C36H42ClF3N8O2
• Molecular Weight: 711.23 g/mol
• Exact Mass: 710.31
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN(C/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N)C(F)C(F)F
• InChI: InChI=1S/C36H42ClF3N8O2/c1-44-16-5-9-26(44)23-50-36-42-29-22-46(30-11-4-8-24-7-3-10-28(37)32(24)30)18-14-27(29)35(43-36)47-19-20-48(25(21-47)13-15-41)31(49)12-6-17-45(2)34(40)33(38)39/h3-4,6-8,10-12,25-26,33-34H,5,9,13-14,16-23H2,1-2H3/b12-6+/t25-,26-,34?/m0/s1
• InChIKey: YTNVWGCEYZYGMN-YMXWKVHNSA-N
• XLogP: 5.30
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.23
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 175579600) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile is CN(C/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N)C(F)C(F)F.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is YTNVWGCEYZYGMN-YMXWKVHNSA-N. The full InChI is InChI=1S/C36H42ClF3N8O2/c1-44-16-5-9-26(44)23-50-36-42-29-22-46(30-11-4-8-24-7-3-10-28(37)32(24)30)18-14-27(29)35(43-36)47-19-20-48(25(21-47)13-15-41)31(49)12-6-17-45(2)34(40)33(38)39/h3-4,6-8,10-12,25-26,33-34H,5,9,13-14,16-23H2,1-2H3/b12-6+/t25-,26-,34?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 711.23 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(1,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175579600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).