2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H35ClFN7O3 — CID 167122746

About 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167122746) has the molecular formula C31H35ClFN7O3 and a molecular weight of 608.12 g/mol. Its IUPAC name is 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167122746
• Molecular Formula: C31H35ClFN7O3
• Molecular Weight: 608.12 g/mol
• Exact Mass: 607.25
• IUPAC Name: 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2NC(=O)C2(CCCc4c(Cl)cc(F)cc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H35ClFN7O3/c1-3-26(41)40-13-12-39(17-20(40)8-10-34)28-27-25(35-30(37-28)43-18-21-6-5-11-38(21)2)16-31(29(42)36-27)9-4-7-22-23(31)14-19(33)15-24(22)32/h3,14-15,20-21H,1,4-9,11-13,16-18H2,2H3,(H,36,42)/t20-,21-,31?/m0/s1
• InChIKey: FAGRSMBXXIMKES-PXFHURQOSA-N
• XLogP: 3.63
• TPSA: 114.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.12
LogP ≤ 5	3.63
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-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167122746) is 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2NC(=O)C2(CCCc4c(Cl)cc(F)cc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is FAGRSMBXXIMKES-PXFHURQOSA-N. The full InChI is InChI=1S/C31H35ClFN7O3/c1-3-26(41)40-13-12-39(17-20(40)8-10-34)28-27-25(35-30(37-28)43-18-21-6-5-11-38(21)2)16-31(29(42)36-27)9-4-7-22-23(31)14-19(33)15-24(22)32/h3,14-15,20-21H,1,4-9,11-13,16-18H2,2H3,(H,36,42)/t20-,21-,31?/m0/s1.

What are the key properties of 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 608.12 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-chloro-6-fluoro-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-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167122746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).