1-[(2R)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C32H30Cl2FN7O2 — CID 171412677

About 1-[(2R)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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 171412677) has the molecular formula C32H30Cl2FN7O2 and a molecular weight of 634.54 g/mol. Its IUPAC name is 1-[(2R)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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: 171412677
• Molecular Formula: C32H30Cl2FN7O2
• Molecular Weight: 634.54 g/mol
• Exact Mass: 633.18
• IUPAC Name: 1-[(2R)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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(-c4cccc5ccc(F)c(Cl)c45)c(Cl)cc23)CCN1C(=O)C=C
• InChI: InChI=1S/C32H30Cl2FN7O2/c1-4-26(43)42-14-13-41(17-21(42)16-36-2)31-23-15-24(33)29(22-9-5-7-19-10-11-25(35)28(34)27(19)22)37-30(23)38-32(39-31)44-18-20-8-6-12-40(20)3/h4-5,7,9-11,15,20-21H,1,6,8,12-14,16-18H2,3H3/t20-,21-/m0/s1
• InChIKey: QWMNNFUXBSAIJM-SFTDATJTSA-N
• XLogP: 5.89
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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 171412677) is 1-[(2R)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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(-c4cccc5ccc(F)c(Cl)c45)c(Cl)cc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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 QWMNNFUXBSAIJM-SFTDATJTSA-N. The full InChI is InChI=1S/C32H30Cl2FN7O2/c1-4-26(43)42-14-13-41(17-21(42)16-36-2)31-23-15-24(33)29(22-9-5-7-19-10-11-25(35)28(34)27(19)22)37-30(23)38-32(39-31)44-18-20-8-6-12-40(20)3/h4-5,7,9-11,15,20-21H,1,6,8,12-14,16-18H2,3H3/t20-,21-/m0/s1.

What are the key properties of 1-[(2R)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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 634.54 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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 171412677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).