4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C22H18F5N9O — CID 122616794

IUPAC4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILES[2H]C([2H])([2H])n1nnc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccccc3)nc(CCC(F)(F)C(F)(F)F)nc21
InChIInChI=1S/C22H18F5N9O/c1-20(10-6-4-3-5-7-10)12-15(28)31-17(32-16(12)33-19(20)37)13-14-18(36(2)35-34-14)30-11(29-13)8-9-21(23,24)22(25,26)27/h3-7H,8-9H2,1-2H3,(H3,28,31,32,33,37)/i2D3
InChIKeyHGYLDQBQFAIOQH-BMSJAHLVSA-N
MW522.46 g/mol
LogP3.19
Rot. Bonds6

About 4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 122616794) has the molecular formula C22H18F5N9O and a molecular weight of 522.46 g/mol. Its IUPAC name is 4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID122616794
Molecular FormulaC22H18F5N9O
Molecular Weight522.46 g/mol
Exact Mass522.17
IUPAC Name4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILES[2H]C([2H])([2H])n1nnc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccccc3)nc(CCC(F)(F)C(F)(F)F)nc21
InChIInChI=1S/C22H18F5N9O/c1-20(10-6-4-3-5-7-10)12-15(28)31-17(32-16(12)33-19(20)37)13-14-18(36(2)35-34-14)30-11(29-13)8-9-21(23,24)22(25,26)27/h3-7H,8-9H2,1-2H3,(H3,28,31,32,33,37)/i2D3
InChIKeyHGYLDQBQFAIOQH-BMSJAHLVSA-N
XLogP3.19
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 122616794) is 4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is [2H]C([2H])([2H])n1nnc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccccc3)nc(CCC(F)(F)C(F)(F)F)nc21.
What is the InChIKey of 4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HGYLDQBQFAIOQH-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H18F5N9O/c1-20(10-6-4-3-5-7-10)12-15(28)31-17(32-16(12)33-19(20)37)13-14-18(36(2)35-34-14)30-11(29-13)8-9-21(23,24)22(25,26)27/h3-7H,8-9H2,1-2H3,(H3,28,31,32,33,37)/i2D3.
What are the key properties of 4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 522.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-2-[5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidin-7-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 122616794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).