2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C38H36F2N6O2 — CID 169323458

About 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 169323458) has the molecular formula C38H36F2N6O2 and a molecular weight of 646.74 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 169323458
• Molecular Formula: C38H36F2N6O2
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.29
• IUPAC Name: 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C#Cc1cccc2cccc(-c3ccc4c(N5CCN(C(=O)C(=C)F)[C@@H](CC#N)C5)nc(OCC5(CN6CCCC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H36F2N6O2/c1-3-26-8-6-9-27-10-7-11-29(32(26)27)30-12-13-31-34(33(30)40)42-37(48-24-38(15-16-38)23-44-18-4-5-19-44)43-35(31)45-20-21-46(36(47)25(2)39)28(22-45)14-17-41/h1,6-13,28H,2,4-5,14-16,18-24H2/t28-/m0/s1
• InChIKey: YSPZOCAIPTUSFK-NDEPHWFRSA-N
• XLogP: 6.24
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 169323458) is 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C#Cc1cccc2cccc(-c3ccc4c(N5CCN(C(=O)C(=C)F)[C@@H](CC#N)C5)nc(OCC5(CN6CCCC6)CC5)nc4c3F)c12.

What is the InChIKey of 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is YSPZOCAIPTUSFK-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H36F2N6O2/c1-3-26-8-6-9-27-10-7-11-29(32(26)27)30-12-13-31-34(33(30)40)42-37(48-24-38(15-16-38)23-44-18-4-5-19-44)43-35(31)45-20-21-46(36(47)25(2)39)28(22-45)14-17-41/h1,6-13,28H,2,4-5,14-16,18-24H2/t28-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 646.74 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169323458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).