1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

C31H31ClF2N6O2 — CID 154643923

About 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 154643923) has the molecular formula C31H31ClF2N6O2 and a molecular weight of 593.08 g/mol. Its IUPAC name is 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 154643923
• Molecular Formula: C31H31ClF2N6O2
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.22
• IUPAC Name: 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)[C@H](C)C1
• InChI: InChI=1S/C31H31ClF2N6O2/c1-18-16-39(30(41)19(2)33)13-14-40(18)29-23-15-35-27(22-10-4-7-20-8-5-11-24(32)25(20)22)26(34)28(23)36-31(37-29)42-17-21-9-6-12-38(21)3/h4-5,7-8,10-11,15,18,21H,2,6,9,12-14,16-17H2,1,3H3/t18-,21+/m1/s1
• InChIKey: YGVYGQQAQKVGAN-NQIIRXRSSA-N
• XLogP: 5.63
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 154643923) is 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)[C@H](C)C1.

What is the InChIKey of 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is YGVYGQQAQKVGAN-NQIIRXRSSA-N. The full InChI is InChI=1S/C31H31ClF2N6O2/c1-18-16-39(30(41)19(2)33)13-14-40(18)29-23-15-35-27(22-10-4-7-20-8-5-11-24(32)25(20)22)26(34)28(23)36-31(37-29)42-17-21-9-6-12-38(21)3/h4-5,7-8,10-11,15,18,21H,2,6,9,12-14,16-17H2,1,3H3/t18-,21+/m1/s1.

What are the key properties of 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 593.08 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 154643923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).