2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C38H36ClF3N6O4 — CID 171413493

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171413493) has the molecular formula C38H36ClF3N6O4 and a molecular weight of 733.19 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 171413493
• Molecular Formula: C38H36ClF3N6O4
• Molecular Weight: 733.19 g/mol
• Exact Mass: 732.24
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(OC4CC4)c(-c4cccc5ccc(F)c(Cl)c45)c(O)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C38H36ClF3N6O4/c1-21(40)36(50)48-15-14-46(19-24(48)10-12-43)35-27-16-29(49)31(26-5-2-4-22-6-9-28(42)32(39)30(22)26)34(52-25-7-8-25)33(27)44-37(45-35)51-20-38-11-3-13-47(38)18-23(41)17-38/h2,4-6,9,16,23-25,49H,1,3,7-8,10-11,13-15,17-20H2/t23-,24+,38+/m1/s1
• InChIKey: GGFCEMXAYVWXIY-GNRWHPBWSA-N
• XLogP: 6.86
• TPSA: 115.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.19
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171413493) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(OC4CC4)c(-c4cccc5ccc(F)c(Cl)c45)c(O)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is GGFCEMXAYVWXIY-GNRWHPBWSA-N. The full InChI is InChI=1S/C38H36ClF3N6O4/c1-21(40)36(50)48-15-14-46(19-24(48)10-12-43)35-27-16-29(49)31(26-5-2-4-22-6-9-28(42)32(39)30(22)26)34(52-25-7-8-25)33(27)44-37(45-35)51-20-38-11-3-13-47(38)18-23(41)17-38/h2,4-6,9,16,23-25,49H,1,3,7-8,10-11,13-15,17-20H2/t23-,24+,38+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 733.19 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171413493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).