(E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one

C38H35ClF2N8O2 — CID 175664097

About (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one

(E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one (PubChem CID 175664097) has the molecular formula C38H35ClF2N8O2 and a molecular weight of 709.20 g/mol. Its IUPAC name is (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one
• PubChem CID: 175664097
• Molecular Formula: C38H35ClF2N8O2
• Molecular Weight: 709.20 g/mol
• Exact Mass: 708.25
• IUPAC Name: (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one
• SMILES: Cc1nccc(/C=C/C(=O)N2C[C@@H]3C[C@H]2CN3c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)n1
• InChI: InChI=1S/C38H35ClF2N8O2/c1-22-42-13-11-25(44-22)9-10-31(50)48-19-27-15-26(48)20-49(27)36-29-17-43-34(28-7-2-5-23-6-3-8-30(39)32(23)28)33(41)35(29)45-37(46-36)51-21-38-12-4-14-47(38)18-24(40)16-38/h2-3,5-11,13,17,24,26-27H,4,12,14-16,18-21H2,1H3/b10-9+/t24-,26+,27+,38+/m1/s1
• InChIKey: QBTOFSFAISGXLC-KMNCQXEVSA-N
• XLogP: 6.19
• TPSA: 100.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.20
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
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 (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one (CID 175664097) is (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one is Cc1nccc(/C=C/C(=O)N2C[C@@H]3C[C@H]2CN3c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)n1.

What is the InChIKey of (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The InChIKey is QBTOFSFAISGXLC-KMNCQXEVSA-N. The full InChI is InChI=1S/C38H35ClF2N8O2/c1-22-42-13-11-25(44-22)9-10-31(50)48-19-27-15-26(48)20-49(27)36-29-17-43-34(28-7-2-5-23-6-3-8-30(39)32(23)28)33(41)35(29)45-37(46-36)51-21-38-12-4-14-47(38)18-24(40)16-38/h2-3,5-11,13,17,24,26-27H,4,12,14-16,18-21H2,1H3/b10-9+/t24-,26+,27+,38+/m1/s1.

What are the key properties of (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

(E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one has a molecular weight of 709.20 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1S,4S)-5-[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 175664097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).