5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione

C18H16F2N8O4 — CID 172563161

IUPAC5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1cc([C@H](Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)C(F)F)ncn1
InChIInChI=1S/C18H16F2N8O4/c1-3-31-12-5-11(22-7-23-12)13(14(19)20)32-17-8-4-10(25-26-15(8)28(2)27-17)9-6-21-18(30)24-16(9)29/h4-7,13-14H,3H2,1-2H3,(H2,21,24,29,30)/t13-/m0/s1/i1D3,3D2
InChIKeyCKOBVCFQVFKRMZ-OLBRCOFTSA-N
MW451.40 g/mol
LogP0.98
Rot. Bonds8

About 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione

5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione (PubChem CID 172563161) has the molecular formula C18H16F2N8O4 and a molecular weight of 451.40 g/mol. Its IUPAC name is 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
PubChem CID172563161
Molecular FormulaC18H16F2N8O4
Molecular Weight451.40 g/mol
Exact Mass451.16
IUPAC Name5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1cc([C@H](Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)C(F)F)ncn1
InChIInChI=1S/C18H16F2N8O4/c1-3-31-12-5-11(22-7-23-12)13(14(19)20)32-17-8-4-10(25-26-15(8)28(2)27-17)9-6-21-18(30)24-16(9)29/h4-7,13-14H,3H2,1-2H3,(H2,21,24,29,30)/t13-/m0/s1/i1D3,3D2
InChIKeyCKOBVCFQVFKRMZ-OLBRCOFTSA-N
XLogP0.98
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione
CID 170709389
5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione
CID 170709431
5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
CID 170709444
4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile
CID 170709447
5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
CID 170709450
5-[1-methyl-3-[(1S)-1-(6-methyl-2-pyridinyl)ethoxy]pyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
CID 170786513
5-[3-[(1R)-2,2-difluoro-1-(5-fluoro-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
CID 170786540
5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
CID 170786597
5-[3-[(1R)-2,2-difluoro-1-pyridin-2-ylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
CID 170786600
5-[3-[(1R)-2,2-difluoro-1-phenylethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
CID 170786612
5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
CID 170786624
US20240043427, Example 438
CID 171368660

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione (CID 172563161) is 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione is [2H]C([2H])([2H])C([2H])([2H])Oc1cc([C@H](Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)C(F)F)ncn1.
What is the InChIKey of 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is CKOBVCFQVFKRMZ-OLBRCOFTSA-N. The full InChI is InChI=1S/C18H16F2N8O4/c1-3-31-12-5-11(22-7-23-12)13(14(19)20)32-17-8-4-10(25-26-15(8)28(2)27-17)9-6-21-18(30)24-16(9)29/h4-7,13-14H,3H2,1-2H3,(H2,21,24,29,30)/t13-/m0/s1/i1D3,3D2.
What are the key properties of 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 451.40 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-2,2-difluoro-1-[6-(1,1,2,2,2-pentadeuterioethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 172563161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).