1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

C29H25F2N5O2 — CID 172577371

About 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172577371) has the molecular formula C29H25F2N5O2 and a molecular weight of 513.55 g/mol. Its IUPAC name is 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 172577371
• Molecular Formula: C29H25F2N5O2
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)C5CCN(C(=O)C=C)C5C)nc(OC)nc4c3F)c12
• InChI: InChI=1S/C29H25F2N5O2/c1-6-18-21(30)12-11-17-9-8-10-19(24(17)18)26-25(31)27-20(15-32-26)28(34-29(33-27)38-5)35(4)22-13-14-36(16(22)3)23(37)7-2/h1,7-12,15-16,22H,2,13-14H2,3-5H3
• InChIKey: HBYKFJUJYXXUAW-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 172577371) is 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)C5CCN(C(=O)C=C)C5C)nc(OC)nc4c3F)c12.

What is the InChIKey of 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is HBYKFJUJYXXUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O2/c1-6-18-21(30)12-11-17-9-8-10-19(24(17)18)26-25(31)27-20(15-32-26)28(34-29(33-27)38-5)35(4)22-13-14-36(16(22)3)23(37)7-2/h1,7-12,15-16,22H,2,13-14H2,3-5H3.

What are the key properties of 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 513.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172577371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).