4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C38H41F3N6O3 — CID 171073381

About 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171073381) has the molecular formula C38H41F3N6O3 and a molecular weight of 686.78 g/mol. Its IUPAC name is 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171073381
• Molecular Formula: C38H41F3N6O3
• Molecular Weight: 686.78 g/mol
• Exact Mass: 686.32
• IUPAC Name: 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(CC)NC(CC)C5)nc(OCC5(CN6CC7C(F)C7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H41F3N6O3/c1-5-21-14-47(15-22(6-2)42-21)35-30-34(44-37(45-35)50-19-38(10-11-38)18-46-16-26-27(17-46)31(26)40)32(41)33(43-36(30)49-4)25-13-23(48)12-20-8-9-28(39)24(7-3)29(20)25/h3,8-9,12-13,21-22,26-27,31,42,48H,5-6,10-11,14-19H2,1-2,4H3
• InChIKey: UDWGJTMTBQPGKA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.78
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171073381) is 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(CC)NC(CC)C5)nc(OCC5(CN6CC7C(F)C7C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is UDWGJTMTBQPGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N6O3/c1-5-21-14-47(15-22(6-2)42-21)35-30-34(44-37(45-35)50-19-38(10-11-38)18-46-16-26-27(17-46)31(26)40)32(41)33(43-36(30)49-4)25-13-23(48)12-20-8-9-28(39)24(7-3)29(20)25/h3,8-9,12-13,21-22,26-27,31,42,48H,5-6,10-11,14-19H2,1-2,4H3.

What are the key properties of 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 686.78 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171073381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).