4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide

C53H64FN9O7 — CID 170264534

About 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide

4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide (PubChem CID 170264534) has the molecular formula C53H64FN9O7 and a molecular weight of 958.15 g/mol. Its IUPAC name is 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide
• PubChem CID: 170264534
• Molecular Formula: C53H64FN9O7
• Molecular Weight: 958.15 g/mol
• Exact Mass: 957.49
• IUPAC Name: 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide
• SMILES: CCC1(CC)CC(=O)N(Cc2cc(COCCC(c3cc(F)cc(C(=O)NC4c5ccccc5CC4(C)O)c3)N3C(=O)CC(CC)(CC)N=C3N)cc(C(=O)N[C@@H]3c4ccccc4C[C@H]3O)n2)C(N)=N1
• InChI: InChI=1S/C53H64FN9O7/c1-6-52(7-2)27-43(65)62(49(55)60-52)29-37-20-31(21-40(57-37)48(68)58-45-38-16-12-10-14-32(38)25-42(45)64)30-70-19-18-41(63-44(66)28-53(8-3,9-4)61-50(63)56)34-22-35(24-36(54)23-34)47(67)59-46-39-17-13-11-15-33(39)26-51(46,5)69/h10-17,20-24,41-42,45-46,64,69H,6-9,18-19,25-30H2,1-5H3,(H2,55,60)(H2,56,61)(H,58,68)(H,59,67)/t41?,42-,45-,46?,51?/m1/s1
• InChIKey: AFKVXPFGHKHRFW-BETPSZAISA-N
• XLogP: 5.75
• TPSA: 238.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	958.15
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide?

The IUPAC name of 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide (CID 170264534) is 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide is CCC1(CC)CC(=O)N(Cc2cc(COCCC(c3cc(F)cc(C(=O)NC4c5ccccc5CC4(C)O)c3)N3C(=O)CC(CC)(CC)N=C3N)cc(C(=O)N[C@@H]3c4ccccc4C[C@H]3O)n2)C(N)=N1.

What is the InChIKey of 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide?

The InChIKey is AFKVXPFGHKHRFW-BETPSZAISA-N. The full InChI is InChI=1S/C53H64FN9O7/c1-6-52(7-2)27-43(65)62(49(55)60-52)29-37-20-31(21-40(57-37)48(68)58-45-38-16-12-10-14-32(38)25-42(45)64)30-70-19-18-41(63-44(66)28-53(8-3,9-4)61-50(63)56)34-22-35(24-36(54)23-34)47(67)59-46-39-17-13-11-15-33(39)26-51(46,5)69/h10-17,20-24,41-42,45-46,64,69H,6-9,18-19,25-30H2,1-5H3,(H2,55,60)(H2,56,61)(H,58,68)(H,59,67)/t41?,42-,45-,46?,51?/m1/s1.

What are the key properties of 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide?

4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide has a molecular weight of 958.15 g/mol, XLogP of 5.75, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-[3-fluoro-5-[(2-hydroxy-2-methyl-1,3-dihydroinden-1-yl)carbamoyl]phenyl]propoxy]methyl]-6-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170264534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).