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

C41H40F3N9O2 — CID 169127983

About 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 169127983) has the molecular formula C41H40F3N9O2 and a molecular weight of 747.83 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127983
• Molecular Formula: C41H40F3N9O2
• Molecular Weight: 747.83 g/mol
• Exact Mass: 747.33
• IUPAC Name: 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(C)c56)ncc34)C[C@@H]2CC#N)nc(C)n1
• InChI: InChI=1S/C41H40F3N9O2/c1-24-18-29(48-26(3)47-24)9-11-34(54)53-17-16-51(22-30(53)12-14-45)39-32-20-46-37(31-7-4-6-27-8-10-33(43)25(2)35(27)31)36(44)38(32)49-40(50-39)55-23-41-13-5-15-52(41)21-28(42)19-41/h4,6-11,18,20,28,30H,5,12-13,15-17,19,21-23H2,1-3H3/b11-9+/t28-,30+,41+/m1/s1
• InChIKey: ROVNUZFLHPWZRQ-SNJUIXSJSA-N
• XLogP: 6.44
• TPSA: 124.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.83
LogP ≤ 5	6.44
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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 169127983) is 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(C)c56)ncc34)C[C@@H]2CC#N)nc(C)n1.

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

The InChIKey is ROVNUZFLHPWZRQ-SNJUIXSJSA-N. The full InChI is InChI=1S/C41H40F3N9O2/c1-24-18-29(48-26(3)47-24)9-11-34(54)53-17-16-51(22-30(53)12-14-45)39-32-20-46-37(31-7-4-6-27-8-10-33(43)25(2)35(27)31)36(44)38(32)49-40(50-39)55-23-41-13-5-15-52(41)21-28(42)19-41/h4,6-11,18,20,28,30H,5,12-13,15-17,19,21-23H2,1-3H3/b11-9+/t28-,30+,41+/m1/s1.

What are the key properties of 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 747.83 g/mol, XLogP of 6.44, 8 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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).