2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid

C22H17F5N8O3S — CID 129242711

IUPAC2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCC1(c2nc(CC(=O)O)cs2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C22H17F5N8O3S/c1-20(19-30-9(8-39-19)7-11(36)37)12-14(28)31-16(32-15(12)33-18(20)38)13-10-3-2-5-29-17(10)35(34-13)6-4-21(23,24)22(25,26)27/h2-3,5,8H,4,6-7H2,1H3,(H,36,37)(H3,28,31,32,33,38)
InChIKeyUJFBKZOIMJQQAL-UHFFFAOYSA-N
MW568.49 g/mol
LogP3.40
Rot. Bonds7

About 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid

2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 129242711) has the molecular formula C22H17F5N8O3S and a molecular weight of 568.49 g/mol. Its IUPAC name is 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid
PubChem CID129242711
Molecular FormulaC22H17F5N8O3S
Molecular Weight568.49 g/mol
Exact Mass568.11
IUPAC Name2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCC1(c2nc(CC(=O)O)cs2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C22H17F5N8O3S/c1-20(19-30-9(8-39-19)7-11(36)37)12-14(28)31-16(32-15(12)33-18(20)38)13-10-3-2-5-29-17(10)35(34-13)6-4-21(23,24)22(25,26)27/h2-3,5,8H,4,6-7H2,1H3,(H,36,37)(H3,28,31,32,33,38)
InChIKeyUJFBKZOIMJQQAL-UHFFFAOYSA-N
XLogP3.40
TPSA161.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.49
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid (CID 129242711) is 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid is CC1(c2nc(CC(=O)O)cs2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is UJFBKZOIMJQQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N8O3S/c1-20(19-30-9(8-39-19)7-11(36)37)12-14(28)31-16(32-15(12)33-18(20)38)13-10-3-2-5-29-17(10)35(34-13)6-4-21(23,24)22(25,26)27/h2-3,5,8H,4,6-7H2,1H3,(H,36,37)(H3,28,31,32,33,38).
What are the key properties of 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 568.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 129242711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).