6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate

C41H49FN5O12P — CID 175027973

About 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate

6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate (PubChem CID 175027973) has the molecular formula C41H49FN5O12P and a molecular weight of 853.84 g/mol. Its IUPAC name is 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate.

Molecular Properties

• Compound Name: 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate
• PubChem CID: 175027973
• Molecular Formula: C41H49FN5O12P
• Molecular Weight: 853.84 g/mol
• Exact Mass: 853.31
• IUPAC Name: 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate
• SMILES: COc1cc(-c2cnc(N)c(-c3ccc(C4=C(C5=NC=C(C)C(=O)C5)CC(C(N)=O)=CN4CC4CCOCC4)cc3F)c2)ccc1OC[C@H]1COCCO1.O.O=P(O)(O)O
• InChI: InChI=1S/C41H44FN5O7.H3O4P.H2O/c1-24-18-45-35(17-36(24)48)33-14-29(41(44)49)21-47(20-25-7-9-51-10-8-25)39(33)27-3-5-31(34(42)15-27)32-13-28(19-46-40(32)43)26-4-6-37(38(16-26)50-2)54-23-30-22-52-11-12-53-30;1-5(2,3)4;/h3-6,13,15-16,18-19,21,25,30H,7-12,14,17,20,22-23H2,1-2H3,(H2,43,46)(H2,44,49);(H3,1,2,3,4);1H2/t30-;;/m1../s1
• InChIKey: YTQUZARLEIHDHM-ZHXNKHNVSA-N
• XLogP: 3.72
• TPSA: 270.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.84
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate?

The IUPAC name of 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate (CID 175027973) is 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate.

What is the SMILES notation for 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate?

The canonical SMILES for 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate is COc1cc(-c2cnc(N)c(-c3ccc(C4=C(C5=NC=C(C)C(=O)C5)CC(C(N)=O)=CN4CC4CCOCC4)cc3F)c2)ccc1OC[C@H]1COCCO1.O.O=P(O)(O)O.

What is the InChIKey of 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate?

The InChIKey is YTQUZARLEIHDHM-ZHXNKHNVSA-N. The full InChI is InChI=1S/C41H44FN5O7.H3O4P.H2O/c1-24-18-45-35(17-36(24)48)33-14-29(41(44)49)21-47(20-25-7-9-51-10-8-25)39(33)27-3-5-31(34(42)15-27)32-13-28(19-46-40(32)43)26-4-6-37(38(16-26)50-2)54-23-30-22-52-11-12-53-30;1-5(2,3)4;/h3-6,13,15-16,18-19,21,25,30H,7-12,14,17,20,22-23H2,1-2H3,(H2,43,46)(H2,44,49);(H3,1,2,3,4);1H2/t30-;;/m1../s1.

What are the key properties of 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate?

6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate has a molecular weight of 853.84 g/mol, XLogP of 3.72, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate is sourced from PubChem (CID 175027973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).