N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid

C44H49F2N9O6 — CID 171795027

About N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid

N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid (PubChem CID 171795027) has the molecular formula C44H49F2N9O6 and a molecular weight of 837.93 g/mol. Its IUPAC name is N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid
• PubChem CID: 171795027
• Molecular Formula: C44H49F2N9O6
• Molecular Weight: 837.93 g/mol
• Exact Mass: 837.38
• IUPAC Name: N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(CC)N(C(=O)NC(C)C#N)C(CC)C5)nc(OCC5(CN6CCC(C#N)CC6)CC5)nc4c3F)c12.O=CO
• InChI: InChI=1S/C43H47F2N9O4.CH2O2/c1-6-28-21-53(22-29(7-2)54(28)42(56)48-25(4)19-46)39-35-38(50-41(51-39)58-24-43(13-14-43)23-52-15-11-26(20-47)12-16-52)36(45)37(49-40(35)57-5)32-18-30(55)17-27-9-10-33(44)31(8-3)34(27)32;2-1-3/h3,9-10,17-18,25-26,28-29,55H,6-7,11-16,21-24H2,1-2,4-5H3,(H,48,56);1H,(H,2,3)
• InChIKey: UOIYYNNKNCXKCJ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.93
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid?

The IUPAC name of N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid (CID 171795027) is N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid.

What is the SMILES notation for N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid?

The canonical SMILES for N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(CC)N(C(=O)NC(C)C#N)C(CC)C5)nc(OCC5(CN6CCC(C#N)CC6)CC5)nc4c3F)c12.O=CO.

What is the InChIKey of N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid?

The InChIKey is UOIYYNNKNCXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F2N9O4.CH2O2/c1-6-28-21-53(22-29(7-2)54(28)42(56)48-25(4)19-46)39-35-38(50-41(51-39)58-24-43(13-14-43)23-52-15-11-26(20-47)12-16-52)36(45)37(49-40(35)57-5)32-18-30(55)17-27-9-10-33(44)31(8-3)34(27)32;2-1-3/h3,9-10,17-18,25-26,28-29,55H,6-7,11-16,21-24H2,1-2,4-5H3,(H,48,56);1H,(H,2,3).

What are the key properties of N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid?

N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid has a molecular weight of 837.93 g/mol, XLogP of 6.21, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanoethyl)-4-[2-[[1-[(4-cyanopiperidin-1-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazine-1-carboxamide;formic acid is sourced from PubChem (CID 171795027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).