2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C42H42F3N9O2 — CID 169127688

About 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 169127688) has the molecular formula C42H42F3N9O2 and a molecular weight of 761.85 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127688
• Molecular Formula: C42H42F3N9O2
• Molecular Weight: 761.85 g/mol
• Exact Mass: 761.34
• IUPAC Name: 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CCc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/c6cc(C)nc(C)n6)[C@@H](CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C42H42F3N9O2/c1-4-31-34(44)11-9-27-7-5-8-32(36(27)31)38-37(45)39-33(21-47-38)40(51-41(50-39)56-24-42-14-6-16-53(42)22-28(43)20-42)52-17-18-54(30(23-52)13-15-46)35(55)12-10-29-19-25(2)48-26(3)49-29/h5,7-12,19,21,28,30H,4,6,13-14,16-18,20,22-24H2,1-3H3/b12-10+/t28-,30+,42+/m1/s1
• InChIKey: OXXUWKLRRHRRNJ-UTUATAOASA-N
• XLogP: 6.69
• TPSA: 124.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.85
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 169127688) is 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CCc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/c6cc(C)nc(C)n6)[C@@H](CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is OXXUWKLRRHRRNJ-UTUATAOASA-N. The full InChI is InChI=1S/C42H42F3N9O2/c1-4-31-34(44)11-9-27-7-5-8-32(36(27)31)38-37(45)39-33(21-47-38)40(51-41(50-39)56-24-42-14-6-16-53(42)22-28(43)20-42)52-17-18-54(30(23-52)13-15-46)35(55)12-10-29-19-25(2)48-26(3)49-29/h5,7-12,19,21,28,30H,4,6,13-14,16-18,20,22-24H2,1-3H3/b12-10+/t28-,30+,42+/m1/s1.

What are the key properties of 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 761.85 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).