1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C38H37FN6O2 — CID 171413526

About 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413526) has the molecular formula C38H37FN6O2 and a molecular weight of 628.75 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413526
• Molecular Formula: C38H37FN6O2
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.30
• IUPAC Name: 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(-c4cccc5cccc(C#C)c45)ccc23)CCN1C(=O)C=C
• InChI: InChI=1S/C38H37FN6O2/c1-4-26-10-8-11-27-12-9-13-29(33(26)27)30-14-15-31-35(34(30)39)41-37(47-25-38(16-17-38)24-43-18-6-7-19-43)42-36(31)44-20-21-45(32(46)5-2)28(23-44)22-40-3/h1,5,8-15,28H,2,6-7,16-25H2/t28-/m0/s1
• InChIKey: ZNIHAHMATAOMOE-NDEPHWFRSA-N
• XLogP: 5.95
• TPSA: 66.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413526) is 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(-c4cccc5cccc(C#C)c45)ccc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ZNIHAHMATAOMOE-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H37FN6O2/c1-4-26-10-8-11-27-12-9-13-29(33(26)27)30-14-15-31-35(34(30)39)41-37(47-25-38(16-17-38)24-43-18-6-7-19-43)42-36(31)44-20-21-45(32(46)5-2)28(23-44)22-40-3/h1,5,8-15,28H,2,6-7,16-25H2/t28-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 628.75 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171413526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).