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

C24H25F5N8O3 — CID 89438518

IUPAC4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)C(=O)NC3CCOCC3)nn(CCC(F)(F)C(F)(F)F)c2n1
InChIInChI=1S/C24H25F5N8O3/c1-11-3-4-13-15(36-37(19(13)31-11)8-7-23(25,26)24(27,28)29)18-33-16(30)14-17(34-18)35-21(39)22(14,2)20(38)32-12-5-9-40-10-6-12/h3-4,12H,5-10H2,1-2H3,(H,32,38)(H3,30,33,34,35,39)
InChIKeyPJYSCXKYNKQSIZ-UHFFFAOYSA-N
MW568.51 g/mol
LogP2.87
Rot. Bonds6

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

4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 89438518) has the molecular formula C24H25F5N8O3 and a molecular weight of 568.51 g/mol. Its IUPAC name is 4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID89438518
Molecular FormulaC24H25F5N8O3
Molecular Weight568.51 g/mol
Exact Mass568.20
IUPAC Name4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)C(=O)NC3CCOCC3)nn(CCC(F)(F)C(F)(F)F)c2n1
InChIInChI=1S/C24H25F5N8O3/c1-11-3-4-13-15(36-37(19(13)31-11)8-7-23(25,26)24(27,28)29)18-33-16(30)14-17(34-18)35-21(39)22(14,2)20(38)32-12-5-9-40-10-6-12/h3-4,12H,5-10H2,1-2H3,(H,32,38)(H3,30,33,34,35,39)
InChIKeyPJYSCXKYNKQSIZ-UHFFFAOYSA-N
XLogP2.87
TPSA149.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 89438518) is 4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is Cc1ccc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)C(=O)NC3CCOCC3)nn(CCC(F)(F)C(F)(F)F)c2n1.
What is the InChIKey of 4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is PJYSCXKYNKQSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N8O3/c1-11-3-4-13-15(36-37(19(13)31-11)8-7-23(25,26)24(27,28)29)18-33-16(30)14-17(34-18)35-21(39)22(14,2)20(38)32-12-5-9-40-10-6-12/h3-4,12H,5-10H2,1-2H3,(H,32,38)(H3,30,33,34,35,39).
What are the key properties of 4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 568.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-2-[6-methyl-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-(oxan-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 89438518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).