2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H34ClF2N7O2 — CID 139455484

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-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-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 139455484) has the molecular formula C32H34ClF2N7O2 and a molecular weight of 622.12 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-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-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 139455484
• Molecular Formula: C32H34ClF2N7O2
• Molecular Weight: 622.12 g/mol
• Exact Mass: 621.24
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-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(OC3CCN(C)CC3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H34ClF2N7O2/c1-20(34)31(43)42-17-16-41(18-22(42)8-12-36)30-24-11-15-40(27-5-3-4-21-6-7-25(35)29(33)28(21)27)19-26(24)37-32(38-30)44-23-9-13-39(2)14-10-23/h3-7,22-23H,1,8-11,13-19H2,2H3/t22-/m0/s1
• InChIKey: PWKPXGFOQAIMCA-QFIPXVFZSA-N
• XLogP: 4.87
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.12
LogP ≤ 5	4.87
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-chloro-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-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-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 139455484) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-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-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-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-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-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(OC3CCN(C)CC3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is PWKPXGFOQAIMCA-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H34ClF2N7O2/c1-20(34)31(43)42-17-16-41(18-22(42)8-12-36)30-24-11-15-40(27-5-3-4-21-6-7-25(35)29(33)28(21)27)19-26(24)37-32(38-30)44-23-9-13-39(2)14-10-23/h3-7,22-23H,1,8-11,13-19H2,2H3/t22-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-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-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-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 622.12 g/mol, XLogP of 4.87, 6 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-chloro-7-fluoronaphthalen-1-yl)-2-(1-methylpiperidin-4-yl)oxy-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 139455484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).