2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H37F2N7O3 — CID 167122760

About 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167122760) has the molecular formula C32H37F2N7O3 and a molecular weight of 605.69 g/mol. Its IUPAC name is 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167122760
• Molecular Formula: C32H37F2N7O3
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.29
• IUPAC Name: 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2NC(=O)C2(CCCc4c2ccc(F)c4C)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H37F2N7O3/c1-19-23-7-4-11-32(24(23)8-9-25(19)34)16-26-27(37-30(32)43)28(38-31(36-26)44-18-22-6-5-13-39(22)3)40-14-15-41(29(42)20(2)33)21(17-40)10-12-35/h8-9,21-22H,2,4-7,10-11,13-18H2,1,3H3,(H,37,43)/t21-,22-,32?/m0/s1
• InChIKey: GGWQTTOLEIVEOW-SURVPKMZSA-N
• XLogP: 3.58
• TPSA: 114.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
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-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167122760) is 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2NC(=O)C2(CCCc4c2ccc(F)c4C)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is GGWQTTOLEIVEOW-SURVPKMZSA-N. The full InChI is InChI=1S/C32H37F2N7O3/c1-19-23-7-4-11-32(24(23)8-9-25(19)34)16-26-27(37-30(32)43)28(38-31(36-26)44-18-22-6-5-13-39(22)3)40-14-15-41(29(42)20(2)33)21(17-40)10-12-35/h8-9,21-22H,2,4-7,10-11,13-18H2,1,3H3,(H,37,43)/t21-,22-,32?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 605.69 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167122760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).