1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C31H30ClFN8O2 — CID 171413164

About 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413164) has the molecular formula C31H30ClFN8O2 and a molecular weight of 601.09 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413164
• Molecular Formula: C31H30ClFN8O2
• Molecular Weight: 601.09 g/mol
• Exact Mass: 600.22
• IUPAC Name: 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cncc5cccc(Cl)c45)c(F)cc23)CCN1C(=O)C=C
• InChI: InChI=1S/C31H30ClFN8O2/c1-4-26(42)41-12-11-40(17-21(41)15-34-2)30-22-13-25(33)28(23-16-35-14-19-7-5-9-24(32)27(19)23)36-29(22)37-31(38-30)43-18-20-8-6-10-39(20)3/h4-5,7,9,13-14,16,20-21H,1,6,8,10-12,15,17-18H2,3H3/t20-,21-/m0/s1
• InChIKey: JKCTXYWAWORYPL-SFTDATJTSA-N
• XLogP: 4.63
• TPSA: 91.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.09
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413164) is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cncc5cccc(Cl)c45)c(F)cc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is JKCTXYWAWORYPL-SFTDATJTSA-N. The full InChI is InChI=1S/C31H30ClFN8O2/c1-4-26(42)41-12-11-40(17-21(41)15-34-2)30-22-13-25(33)28(23-16-35-14-19-7-5-9-24(32)27(19)23)36-29(22)37-31(38-30)43-18-20-8-6-10-39(20)3/h4-5,7,9,13-14,16,20-21H,1,6,8,10-12,15,17-18H2,3H3/t20-,21-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 601.09 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171413164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).