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

C20H19F5N8O2 — CID 54675708

IUPACN,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCNC(=O)C1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(NC)c21
InChIInChI=1S/C20H19F5N8O2/c1-18(16(34)27-3)10-12(26-2)29-14(30-13(10)31-17(18)35)11-9-5-4-7-28-15(9)33(32-11)8-6-19(21,22)20(23,24)25/h4-5,7H,6,8H2,1-3H3,(H,27,34)(H2,26,29,30,31,35)
InChIKeyHSFLKUUQILZCHB-UHFFFAOYSA-N
MW498.42 g/mol
LogP2.47
Rot. Bonds6

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

N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 54675708) has the molecular formula C20H19F5N8O2 and a molecular weight of 498.42 g/mol. Its IUPAC name is N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID54675708
Molecular FormulaC20H19F5N8O2
Molecular Weight498.42 g/mol
Exact Mass498.16
IUPAC NameN,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCNC(=O)C1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(NC)c21
InChIInChI=1S/C20H19F5N8O2/c1-18(16(34)27-3)10-12(26-2)29-14(30-13(10)31-17(18)35)11-9-5-4-7-28-15(9)33(32-11)8-6-19(21,22)20(23,24)25/h4-5,7H,6,8H2,1-3H3,(H,27,34)(H2,26,29,30,31,35)
InChIKeyHSFLKUUQILZCHB-UHFFFAOYSA-N
XLogP2.47
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 54675708) is N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is CNC(=O)C1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(NC)c21.
What is the InChIKey of N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is HSFLKUUQILZCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N8O2/c1-18(16(34)27-3)10-12(26-2)29-14(30-13(10)31-17(18)35)11-9-5-4-7-28-15(9)33(32-11)8-6-19(21,22)20(23,24)25/h4-5,7H,6,8H2,1-3H3,(H,27,34)(H2,26,29,30,31,35).
What are the key properties of N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 498.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-4-(methylamino)-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 54675708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).