6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile

C42H47F2N7O4 — CID 171795026

About 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile

6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile (PubChem CID 171795026) has the molecular formula C42H47F2N7O4 and a molecular weight of 751.88 g/mol. Its IUPAC name is 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile.

Molecular Properties

• Compound Name: 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile
• PubChem CID: 171795026
• Molecular Formula: C42H47F2N7O4
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.37
• IUPAC Name: 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(C)NC(CCC(=O)CC(C)C#N)C5)nc(OCC5(CN6CCC(C)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C42H47F2N7O4/c1-6-31-33(43)10-7-27-16-30(53)17-32(34(27)31)37-36(44)38-35(40(47-37)54-5)39(51-20-26(4)46-28(21-51)8-9-29(52)15-25(3)18-45)49-41(48-38)55-23-42(12-13-42)22-50-14-11-24(2)19-50/h1,7,10,16-17,24-26,28,46,53H,8-9,11-15,19-23H2,2-5H3
• InChIKey: AJFRTYAEJMFIJR-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 136.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile?

The IUPAC name of 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile (CID 171795026) is 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile.

What is the SMILES notation for 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile?

The canonical SMILES for 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(C)NC(CCC(=O)CC(C)C#N)C5)nc(OCC5(CN6CCC(C)C6)CC5)nc4c3F)c12.

What is the InChIKey of 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile?

The InChIKey is AJFRTYAEJMFIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F2N7O4/c1-6-31-33(43)10-7-27-16-30(53)17-32(34(27)31)37-36(44)38-35(40(47-37)54-5)39(51-20-26(4)46-28(21-51)8-9-29(52)15-25(3)18-45)49-41(48-38)55-23-42(12-13-42)22-50-14-11-24(2)19-50/h1,7,10,16-17,24-26,28,46,53H,8-9,11-15,19-23H2,2-5H3.

What are the key properties of 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile?

6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile has a molecular weight of 751.88 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-2-methyl-4-oxohexanenitrile is sourced from PubChem (CID 171795026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).