7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one

C25H26FN3O5 — CID 58402810

IUPAC7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one
SMILES[2H]c1nc(Cc2cc(OC)c(OC)c(OC)c2)nc(Cc2nc3c(c([2H])c2[2H])OC(C)(C([2H])([2H])[2H])C(=O)C3)c1F
InChIInChI=1S/C25H26FN3O5/c1-25(2)22(30)12-18-19(34-25)7-6-15(28-18)11-17-16(26)13-27-23(29-17)10-14-8-20(31-3)24(33-5)21(9-14)32-4/h6-9,13H,10-12H2,1-5H3/i1D3,6D,7D,13D
InChIKeyVTNDIKLGMIYBHW-BTCMFSHXSA-N
MW473.53 g/mol
LogP3.50
Rot. Bonds8

About 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one

7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one (PubChem CID 58402810) has the molecular formula C25H26FN3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one.

Molecular Properties

Compound Name7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one
PubChem CID58402810
Molecular FormulaC25H26FN3O5
Molecular Weight473.53 g/mol
Exact Mass473.22
IUPAC Name7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one
SMILES[2H]c1nc(Cc2cc(OC)c(OC)c(OC)c2)nc(Cc2nc3c(c([2H])c2[2H])OC(C)(C([2H])([2H])[2H])C(=O)C3)c1F
InChIInChI=1S/C25H26FN3O5/c1-25(2)22(30)12-18-19(34-25)7-6-15(28-18)11-17-16(26)13-27-23(29-17)10-14-8-20(31-3)24(33-5)21(9-14)32-4/h6-9,13H,10-12H2,1-5H3/i1D3,6D,7D,13D
InChIKeyVTNDIKLGMIYBHW-BTCMFSHXSA-N
XLogP3.50
TPSA92.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one?
The IUPAC name of 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one (CID 58402810) is 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one.
What is the SMILES notation for 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one?
The canonical SMILES for 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one is [2H]c1nc(Cc2cc(OC)c(OC)c(OC)c2)nc(Cc2nc3c(c([2H])c2[2H])OC(C)(C([2H])([2H])[2H])C(=O)C3)c1F.
What is the InChIKey of 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one?
The InChIKey is VTNDIKLGMIYBHW-BTCMFSHXSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-25(2)22(30)12-18-19(34-25)7-6-15(28-18)11-17-16(26)13-27-23(29-17)10-14-8-20(31-3)24(33-5)21(9-14)32-4/h6-9,13H,10-12H2,1-5H3/i1D3,6D,7D,13D.
What are the key properties of 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one?
7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one has a molecular weight of 473.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-2-(trideuteriomethyl)-4H-pyrano[3,2-b]pyridin-3-one is sourced from PubChem (CID 58402810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).