4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C21H19F5N10O — CID 54675735

IUPAC4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)nn1
InChIInChI=1S/C21H19F5N10O/c1-3-35-9-11(32-34-35)19(2)12-14(27)29-16(30-15(12)31-18(19)37)13-10-5-4-7-28-17(10)36(33-13)8-6-20(22,23)21(24,25)26/h4-5,7,9H,3,6,8H2,1-2H3,(H3,27,29,30,31,37)
InChIKeyWFOHPSPGOISBQK-UHFFFAOYSA-N
MW522.44 g/mol
LogP2.93
Rot. Bonds6

About 4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675735) has the molecular formula C21H19F5N10O and a molecular weight of 522.44 g/mol. Its IUPAC name is 4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675735
Molecular FormulaC21H19F5N10O
Molecular Weight522.44 g/mol
Exact Mass522.17
IUPAC Name4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)nn1
InChIInChI=1S/C21H19F5N10O/c1-3-35-9-11(32-34-35)19(2)12-14(27)29-16(30-15(12)31-18(19)37)13-10-5-4-7-28-17(10)36(33-13)8-6-20(22,23)21(24,25)26/h4-5,7,9H,3,6,8H2,1-2H3,(H3,27,29,30,31,37)
InChIKeyWFOHPSPGOISBQK-UHFFFAOYSA-N
XLogP2.93
TPSA142.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675735) is 4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)nn1.
What is the InChIKey of 4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WFOHPSPGOISBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N10O/c1-3-35-9-11(32-34-35)19(2)12-14(27)29-16(30-15(12)31-18(19)37)13-10-5-4-7-28-17(10)36(33-13)8-6-20(22,23)21(24,25)26/h4-5,7,9H,3,6,8H2,1-2H3,(H3,27,29,30,31,37).
What are the key properties of 4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 522.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).