(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile

C42H44F2N6O4 — CID 166551159

About (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile

(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile (PubChem CID 166551159) has the molecular formula C42H44F2N6O4 and a molecular weight of 734.85 g/mol. Its IUPAC name is (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile
• PubChem CID: 166551159
• Molecular Formula: C42H44F2N6O4
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.34
• IUPAC Name: (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)(C)O)cc4c(N(C)C[C@H]5N(C(=O)C=C)CCC5(C)C#N)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C42H44F2N6O4/c1-7-27-31(43)12-11-25-19-26(51)20-28(34(25)27)35-30(40(3,4)53)21-29-37(36(35)44)46-39(54-24-42-13-9-16-49(42)17-10-14-42)47-38(29)48(6)22-32-41(5,23-45)15-18-50(32)33(52)8-2/h1,8,11-12,19-21,32,51,53H,2,9-10,13-18,22,24H2,3-6H3/t32-,41?/m1/s1
• InChIKey: OFZYDCZCOVCMET-SYCATIOOSA-N
• XLogP: 6.40
• TPSA: 126.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile?

The IUPAC name of (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile (CID 166551159) is (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile.

What is the SMILES notation for (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile?

The canonical SMILES for (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)(C)O)cc4c(N(C)C[C@H]5N(C(=O)C=C)CCC5(C)C#N)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile?

The InChIKey is OFZYDCZCOVCMET-SYCATIOOSA-N. The full InChI is InChI=1S/C42H44F2N6O4/c1-7-27-31(43)12-11-25-19-26(51)20-28(34(25)27)35-30(40(3,4)53)21-29-37(36(35)44)46-39(54-24-42-13-9-16-49(42)17-10-14-42)47-38(29)48(6)22-32-41(5,23-45)15-18-50(32)33(52)8-2/h1,8,11-12,19-21,32,51,53H,2,9-10,13-18,22,24H2,3-6H3/t32-,41?/m1/s1.

What are the key properties of (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile?

(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile has a molecular weight of 734.85 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(2-hydroxypropan-2-yl)quinazolin-4-yl]-methylamino]methyl]-3-methyl-1-prop-2-enoylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 166551159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).