4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C23H20F5N9O2 — CID 118142442

IUPAC4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILES[2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3cncc(OC)c3)nc(CCC(F)(F)C(F)(F)F)nc21
InChIInChI=1S/C23H20F5N9O2/c1-21(10-6-11(39-3)8-30-7-10)14-16(29)34-18(35-17(14)36-20(21)38)15-12-9-31-37(2)19(12)33-13(32-15)4-5-22(24,25)23(26,27)28/h6-9H,4-5H2,1-3H3,(H3,29,34,35,36,38)/i2D3
InChIKeyHKXAJUHOAQKMBP-BMSJAHLVSA-N
MW552.48 g/mol
LogP3.19
Rot. Bonds7

About 4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118142442) has the molecular formula C23H20F5N9O2 and a molecular weight of 552.48 g/mol. Its IUPAC name is 4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID118142442
Molecular FormulaC23H20F5N9O2
Molecular Weight552.48 g/mol
Exact Mass552.18
IUPAC Name4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILES[2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3cncc(OC)c3)nc(CCC(F)(F)C(F)(F)F)nc21
InChIInChI=1S/C23H20F5N9O2/c1-21(10-6-11(39-3)8-30-7-10)14-16(29)34-18(35-17(14)36-20(21)38)15-12-9-31-37(2)19(12)33-13(32-15)4-5-22(24,25)23(26,27)28/h6-9H,4-5H2,1-3H3,(H3,29,34,35,36,38)/i2D3
InChIKeyHKXAJUHOAQKMBP-BMSJAHLVSA-N
XLogP3.19
TPSA146.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118142442) is 4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is [2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3cncc(OC)c3)nc(CCC(F)(F)C(F)(F)F)nc21.
What is the InChIKey of 4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HKXAJUHOAQKMBP-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H20F5N9O2/c1-21(10-6-11(39-3)8-30-7-10)14-16(29)34-18(35-17(14)36-20(21)38)15-12-9-31-37(2)19(12)33-13(32-15)4-5-22(24,25)23(26,27)28/h6-9H,4-5H2,1-3H3,(H3,29,34,35,36,38)/i2D3.
What are the key properties of 4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 552.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-methoxy-3-pyridinyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118142442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).