2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H41ClFN7O2 — CID 166148508

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-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-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 166148508) has the molecular formula C35H41ClFN7O2 and a molecular weight of 646.21 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-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-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 166148508
• Molecular Formula: C35H41ClFN7O2
• Molecular Weight: 646.21 g/mol
• Exact Mass: 645.30
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-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(C)C)[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C35H41ClFN7O2/c1-22(2)32(30-12-7-16-41(30)4)46-35-39-28-21-42(29-11-6-9-24-8-5-10-27(36)31(24)29)17-14-26(28)33(40-35)43-18-19-44(34(45)23(3)37)25(20-43)13-15-38/h5-6,8-11,22,25,30,32H,3,7,12-14,16-21H2,1-2,4H3/t25-,30-,32?/m0/s1
• InChIKey: YOUOVNRQCKLHNJ-JRTQQCHJSA-N
• XLogP: 5.76
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.21
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[7-(8-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-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-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 166148508) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-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-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-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-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-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(C)C)[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is YOUOVNRQCKLHNJ-JRTQQCHJSA-N. The full InChI is InChI=1S/C35H41ClFN7O2/c1-22(2)32(30-12-7-16-41(30)4)46-35-39-28-21-42(29-11-6-9-24-8-5-10-27(36)31(24)29)17-14-26(28)33(40-35)43-18-19-44(34(45)23(3)37)25(20-43)13-15-38/h5-6,8-11,22,25,30,32H,3,7,12-14,16-21H2,1-2,4H3/t25-,30-,32?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-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-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-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 646.21 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-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 166148508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).