2-[4-[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]phenyl]acetic acid

C25H20F5N7O3 — CID 129242631

IUPAC2-[4-[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]phenyl]acetic acid
SMILESCC1(c2ccc(CC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C25H20F5N7O3/c1-23(13-6-4-12(5-7-13)11-15(38)39)16-18(31)33-20(34-19(16)35-22(23)40)17-14-3-2-9-32-21(14)37(36-17)10-8-24(26,27)25(28,29)30/h2-7,9H,8,10-11H2,1H3,(H,38,39)(H3,31,33,34,35,40)
InChIKeyZTNBBADWKPUEDY-UHFFFAOYSA-N
MW561.47 g/mol
LogP3.94
Rot. Bonds7

About 2-[4-[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]phenyl]acetic acid

2-[4-[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]phenyl]acetic acid (PubChem CID 129242631) has the molecular formula C25H20F5N7O3 and a molecular weight of 561.47 g/mol. Its IUPAC name is 2-[4-[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]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[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]phenyl]acetic acid
PubChem CID129242631
Molecular FormulaC25H20F5N7O3
Molecular Weight561.47 g/mol
Exact Mass561.15
IUPAC Name2-[4-[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]phenyl]acetic acid
SMILESCC1(c2ccc(CC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C25H20F5N7O3/c1-23(13-6-4-12(5-7-13)11-15(38)39)16-18(31)33-20(34-19(16)35-22(23)40)17-14-3-2-9-32-21(14)37(36-17)10-8-24(26,27)25(28,29)30/h2-7,9H,8,10-11H2,1H3,(H,38,39)(H3,31,33,34,35,40)
InChIKeyZTNBBADWKPUEDY-UHFFFAOYSA-N
XLogP3.94
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.47
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[4-[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]phenyl]acetic acid?
The IUPAC name of 2-[4-[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]phenyl]acetic acid (CID 129242631) is 2-[4-[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]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[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]phenyl]acetic acid?
The canonical SMILES for 2-[4-[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]phenyl]acetic acid is CC1(c2ccc(CC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 2-[4-[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]phenyl]acetic acid?
The InChIKey is ZTNBBADWKPUEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N7O3/c1-23(13-6-4-12(5-7-13)11-15(38)39)16-18(31)33-20(34-19(16)35-22(23)40)17-14-3-2-9-32-21(14)37(36-17)10-8-24(26,27)25(28,29)30/h2-7,9H,8,10-11H2,1H3,(H,38,39)(H3,31,33,34,35,40).
What are the key properties of 2-[4-[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]phenyl]acetic acid?
2-[4-[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]phenyl]acetic acid has a molecular weight of 561.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[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]phenyl]acetic acid is sourced from PubChem (CID 129242631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).