4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C22H20F5N11O2 — CID 122616720

IUPAC4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES[2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)C(=O)Nc3cnn(C)c3)nc(CCC(F)(F)C(F)(F)F)nc21
InChIInChI=1S/C22H20F5N11O2/c1-20(18(39)31-9-6-29-37(2)8-9)12-14(28)34-16(35-15(12)36-19(20)40)13-10-7-30-38(3)17(10)33-11(32-13)4-5-21(23,24)22(25,26)27/h6-8H,4-5H2,1-3H3,(H,31,39)(H3,28,34,35,36,40)/i3D3
InChIKeyNZQADUHTRVSBFU-HPRDVNIFSA-N
MW568.49 g/mol
LogP2.11
Rot. Bonds7

About 4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 122616720) has the molecular formula C22H20F5N11O2 and a molecular weight of 568.49 g/mol. Its IUPAC name is 4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID122616720
Molecular FormulaC22H20F5N11O2
Molecular Weight568.49 g/mol
Exact Mass568.19
IUPAC Name4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES[2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)C(=O)Nc3cnn(C)c3)nc(CCC(F)(F)C(F)(F)F)nc21
InChIInChI=1S/C22H20F5N11O2/c1-20(18(39)31-9-6-29-37(2)8-9)12-14(28)34-16(35-15(12)36-19(20)40)13-10-7-30-38(3)17(10)33-11(32-13)4-5-21(23,24)22(25,26)27/h6-8H,4-5H2,1-3H3,(H,31,39)(H3,28,34,35,36,40)/i3D3
InChIKeyNZQADUHTRVSBFU-HPRDVNIFSA-N
XLogP2.11
TPSA171.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 122616720) is 4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is [2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)C(=O)Nc3cnn(C)c3)nc(CCC(F)(F)C(F)(F)F)nc21.
What is the InChIKey of 4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is NZQADUHTRVSBFU-HPRDVNIFSA-N. The full InChI is InChI=1S/C22H20F5N11O2/c1-20(18(39)31-9-6-29-37(2)8-9)12-14(28)34-16(35-15(12)36-19(20)40)13-10-7-30-38(3)17(10)33-11(32-13)4-5-21(23,24)22(25,26)27/h6-8H,4-5H2,1-3H3,(H,31,39)(H3,28,34,35,36,40)/i3D3.
What are the key properties of 4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 568.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 122616720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).