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

C20H19F5N8O2 — CID 54675705

IUPAC4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCC(C)C1(C(N)=O)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C20H19F5N8O2/c1-8(2)19(16(27)34)10-12(26)29-14(30-13(10)31-17(19)35)11-9-4-3-6-28-15(9)33(32-11)7-5-18(21,22)20(23,24)25/h3-4,6,8H,5,7H2,1-2H3,(H2,27,34)(H3,26,29,30,31,35)
InChIKeyLKYOFDPZMGMQDC-UHFFFAOYSA-N
MW498.42 g/mol
LogP2.39
Rot. Bonds6

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

4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 54675705) has the molecular formula C20H19F5N8O2 and a molecular weight of 498.42 g/mol. Its IUPAC name is 4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID54675705
Molecular FormulaC20H19F5N8O2
Molecular Weight498.42 g/mol
Exact Mass498.16
IUPAC Name4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCC(C)C1(C(N)=O)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C20H19F5N8O2/c1-8(2)19(16(27)34)10-12(26)29-14(30-13(10)31-17(19)35)11-9-4-3-6-28-15(9)33(32-11)7-5-18(21,22)20(23,24)25/h3-4,6,8H,5,7H2,1-2H3,(H2,27,34)(H3,26,29,30,31,35)
InChIKeyLKYOFDPZMGMQDC-UHFFFAOYSA-N
XLogP2.39
TPSA154.70 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 ≤ 52.39
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 4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 54675705) is 4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is CC(C)C1(C(N)=O)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is LKYOFDPZMGMQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N8O2/c1-8(2)19(16(27)34)10-12(26)29-14(30-13(10)31-17(19)35)11-9-4-3-6-28-15(9)33(32-11)7-5-18(21,22)20(23,24)25/h3-4,6,8H,5,7H2,1-2H3,(H2,27,34)(H3,26,29,30,31,35).
What are the key properties of 4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 498.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 54675705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).