2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C39H41ClF2N8O4S — CID 169127966

About 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127966) has the molecular formula C39H41ClF2N8O4S and a molecular weight of 791.33 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127966
• Molecular Formula: C39H41ClF2N8O4S
• Molecular Weight: 791.33 g/mol
• Exact Mass: 790.26
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)/C=C/CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C39H41ClF2N8O4S/c40-31-8-2-6-26-5-1-7-29(33(26)31)35-34(42)36-30(22-44-35)37(46-38(45-36)54-25-39-11-4-14-49(39)23-27(41)21-39)48-15-16-50(28(24-48)10-12-43)32(51)9-3-13-47-17-19-55(52,53)20-18-47/h1-3,5-9,22,27-28H,4,10-11,13-21,23-25H2/b9-3+/t27-,28+,39+/m1/s1
• InChIKey: CUZXKALMUZBPIQ-RZURKIHVSA-N
• XLogP: 4.81
• TPSA: 135.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.33
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127966) is 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)/C=C/CN1CCS(=O)(=O)CC1.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is CUZXKALMUZBPIQ-RZURKIHVSA-N. The full InChI is InChI=1S/C39H41ClF2N8O4S/c40-31-8-2-6-26-5-1-7-29(33(26)31)35-34(42)36-30(22-44-35)37(46-38(45-36)54-25-39-11-4-14-49(39)23-27(41)21-39)48-15-16-50(28(24-48)10-12-43)32(51)9-3-13-47-17-19-55(52,53)20-18-47/h1-3,5-9,22,27-28H,4,10-11,13-21,23-25H2/b9-3+/t27-,28+,39+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 791.33 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-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]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).