(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one

C38H33F3N8O2 — CID 177060927

About (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one

(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one (PubChem CID 177060927) has the molecular formula C38H33F3N8O2 and a molecular weight of 690.73 g/mol. Its IUPAC name is (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one
• PubChem CID: 177060927
• Molecular Formula: C38H33F3N8O2
• Molecular Weight: 690.73 g/mol
• Exact Mass: 690.27
• IUPAC Name: (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6ccncn6)CC5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H33F3N8O2/c1-2-24-6-3-7-25-8-4-9-28(31(24)25)33-32(41)34-29(20-43-33)35(46-37(45-34)51-22-38-11-5-13-49(38)21-26(39)19-38)47-14-16-48(17-15-47)36(50)30(40)18-27-10-12-42-23-44-27/h1,3-4,6-10,12,18,20,23,26H,5,11,13-17,19,21-22H2/b30-18-/t26?,38-/m0/s1
• InChIKey: YWBDACZEWZNTMK-PIZBUMRQSA-N
• XLogP: 5.37
• 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	690.73
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
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 (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one (CID 177060927) is (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one is C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6ccncn6)CC5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one?

The InChIKey is YWBDACZEWZNTMK-PIZBUMRQSA-N. The full InChI is InChI=1S/C38H33F3N8O2/c1-2-24-6-3-7-25-8-4-9-28(31(24)25)33-32(41)34-29(20-43-33)35(46-37(45-34)51-22-38-11-5-13-49(38)21-26(39)19-38)47-14-16-48(17-15-47)36(50)30(40)18-27-10-12-42-23-44-27/h1,3-4,6-10,12,18,20,23,26H,5,11,13-17,19,21-22H2/b30-18-/t26?,38-/m0/s1.

What are the key properties of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one?

(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one has a molecular weight of 690.73 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one is sourced from PubChem (CID 177060927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).