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

C37H33F2N7O2 — CID 170449110

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

(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 170449110) has the molecular formula C37H33F2N7O2 and a molecular weight of 645.71 g/mol. Its IUPAC name is (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• PubChem CID: 170449110
• Molecular Formula: C37H33F2N7O2
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.27
• IUPAC Name: (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6ccccn6)CC5)nc(OC[C@@H]5CCCN5C)nc4c3F)c12
• InChI: InChI=1S/C37H33F2N7O2/c1-3-24-9-6-10-25-11-7-14-28(31(24)25)33-32(39)34-29(22-41-33)35(43-37(42-34)48-23-27-13-8-16-44(27)2)45-17-19-46(20-18-45)36(47)30(38)21-26-12-4-5-15-40-26/h1,4-7,9-12,14-15,21-22,27H,8,13,16-20,23H2,2H3/b30-21-/t27-/m0/s1
• InChIKey: OZZWVSAFKXMOGE-RIPCIUMVSA-N
• XLogP: 5.49
• TPSA: 87.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (CID 170449110) is (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

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

The canonical SMILES for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6ccccn6)CC5)nc(OC[C@@H]5CCCN5C)nc4c3F)c12.

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

The InChIKey is OZZWVSAFKXMOGE-RIPCIUMVSA-N. The full InChI is InChI=1S/C37H33F2N7O2/c1-3-24-9-6-10-25-11-7-14-28(31(24)25)33-32(39)34-29(22-41-33)35(43-37(42-34)48-23-27-13-8-16-44(27)2)45-17-19-46(20-18-45)36(47)30(38)21-26-12-4-5-15-40-26/h1,4-7,9-12,14-15,21-22,27H,8,13,16-20,23H2,2H3/b30-21-/t27-/m0/s1.

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

(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 645.71 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 170449110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).