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

C34H41ClFN7O2 — CID 177168287

About 2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 177168287) has the molecular formula C34H41ClFN7O2 and a molecular weight of 634.20 g/mol. Its IUPAC name is 2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 177168287
• Molecular Formula: C34H41ClFN7O2
• Molecular Weight: 634.20 g/mol
• Exact Mass: 633.30
• IUPAC Name: 2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(C2=C3CCN(c4cccc5cccc(Cl)c45)CC3=N[C@H](OCCC3CCCN3C)N2C)C[C@@H]1CC#N
• InChI: InChI=1S/C34H41ClFN7O2/c1-23(36)33(44)43-19-18-42(21-26(43)12-15-37)32-27-13-17-41(30-11-5-8-24-7-4-10-28(35)31(24)30)22-29(27)38-34(40(32)3)45-20-14-25-9-6-16-39(25)2/h4-5,7-8,10-11,25-26,34H,1,6,9,12-14,16-22H2,2-3H3/t25?,26-,34-/m0/s1
• InChIKey: KBEQNXPULFPWOW-QNZQCDHVSA-N
• XLogP: 5.00
• TPSA: 78.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.20
LogP ≤ 5	5.00
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-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 177168287) is 2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(C2=C3CCN(c4cccc5cccc(Cl)c45)CC3=N[C@H](OCCC3CCCN3C)N2C)C[C@@H]1CC#N.

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

The InChIKey is KBEQNXPULFPWOW-QNZQCDHVSA-N. The full InChI is InChI=1S/C34H41ClFN7O2/c1-23(36)33(44)43-19-18-42(21-26(43)12-15-37)32-27-13-17-41(30-11-5-8-24-7-4-10-28(35)31(24)30)22-29(27)38-34(40(32)3)45-20-14-25-9-6-16-39(25)2/h4-5,7-8,10-11,25-26,34H,1,6,9,12-14,16-22H2,2-3H3/t25?,26-,34-/m0/s1.

What are the key properties of 2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 634.20 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(2S)-7-(8-chloronaphthalen-1-yl)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 177168287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).