4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C18H17F3N8O2 — CID 89438392

IUPAC4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCC1(C(N)=O)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C18H17F3N8O2/c1-17(15(23)30)9-11(22)25-13(26-12(9)27-16(17)31)10-8-4-2-6-24-14(8)29(28-10)7-3-5-18(19,20)21/h2,4,6H,3,5,7H2,1H3,(H2,23,30)(H3,22,25,26,27,31)
InChIKeySAJQXANOKOADAI-UHFFFAOYSA-N
MW434.38 g/mol
LogP1.51
Rot. Bonds5

About 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 89438392) has the molecular formula C18H17F3N8O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID89438392
Molecular FormulaC18H17F3N8O2
Molecular Weight434.38 g/mol
Exact Mass434.14
IUPAC Name4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCC1(C(N)=O)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C18H17F3N8O2/c1-17(15(23)30)9-11(22)25-13(26-12(9)27-16(17)31)10-8-4-2-6-24-14(8)29(28-10)7-3-5-18(19,20)21/h2,4,6H,3,5,7H2,1H3,(H2,23,30)(H3,22,25,26,27,31)
InChIKeySAJQXANOKOADAI-UHFFFAOYSA-N
XLogP1.51
TPSA154.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 89438392) is 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is CC1(C(N)=O)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is SAJQXANOKOADAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N8O2/c1-17(15(23)30)9-11(22)25-13(26-12(9)27-16(17)31)10-8-4-2-6-24-14(8)29(28-10)7-3-5-18(19,20)21/h2,4,6H,3,5,7H2,1H3,(H2,23,30)(H3,22,25,26,27,31).
What are the key properties of 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 434.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 89438392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).