(Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C38H34F4N8O2 — CID 170619112

About (Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170619112) has the molecular formula C38H34F4N8O2 and a molecular weight of 710.74 g/mol. Its IUPAC name is (Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170619112
• Molecular Formula: C38H34F4N8O2
• Molecular Weight: 710.74 g/mol
• Exact Mass: 710.27
• IUPAC Name: (Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6ncccn6)CC5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
• InChI: InChI=1S/C31H22F3N7O2.C7H12FN/c1-3-19-22(32)9-8-18-6-4-7-20(25(18)19)27-26(34)28-21(17-37-27)29(39-31(38-28)43-2)40-12-14-41(15-13-40)30(42)23(33)16-24-35-10-5-11-36-24;8-6-4-7-2-1-3-9(7)5-6/h1,4-11,16-17H,12-15H2,2H3;6-7H,1-5H2/b23-16-
• InChIKey: USVQHKOSMGVTRJ-YGCQTIHHSA-N
• XLogP: 5.75
• TPSA: 100.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.74
LogP ≤ 5	5.75
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-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170619112) is (Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6ncccn6)CC5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1.

What is the InChIKey of (Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is USVQHKOSMGVTRJ-YGCQTIHHSA-N. The full InChI is InChI=1S/C31H22F3N7O2.C7H12FN/c1-3-19-22(32)9-8-18-6-4-7-20(25(18)19)27-26(34)28-21(17-37-27)29(39-31(38-28)43-2)40-12-14-41(15-13-40)30(42)23(33)16-24-35-10-5-11-36-24;8-6-4-7-2-1-3-9(7)5-6/h1,4-11,16-17H,12-15H2,2H3;6-7H,1-5H2/b23-16-;.

What are the key properties of (Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 710.74 g/mol, XLogP of 5.75, 5 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-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170619112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).