4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C19H17F5N6O — CID 46221710

IUPAC4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4ccccc43)nc(N)c21
InChIInChI=1S/C19H17F5N6O/c1-17(2)12-13(25)26-16(28-14(12)27-15(17)31)30-11-6-4-3-5-9(11)10(29-30)7-8-18(20,21)19(22,23)24/h3-6H,7-8H2,1-2H3,(H3,25,26,27,28,31)
InChIKeyUTLSMDLPOWJEDJ-UHFFFAOYSA-N
MW440.38 g/mol
LogP3.76
Rot. Bonds4

About 4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46221710) has the molecular formula C19H17F5N6O and a molecular weight of 440.38 g/mol. Its IUPAC name is 4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46221710
Molecular FormulaC19H17F5N6O
Molecular Weight440.38 g/mol
Exact Mass440.14
IUPAC Name4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4ccccc43)nc(N)c21
InChIInChI=1S/C19H17F5N6O/c1-17(2)12-13(25)26-16(28-14(12)27-15(17)31)30-11-6-4-3-5-9(11)10(29-30)7-8-18(20,21)19(22,23)24/h3-6H,7-8H2,1-2H3,(H3,25,26,27,28,31)
InChIKeyUTLSMDLPOWJEDJ-UHFFFAOYSA-N
XLogP3.76
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46221710) is 4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4ccccc43)nc(N)c21.
What is the InChIKey of 4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UTLSMDLPOWJEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N6O/c1-17(2)12-13(25)26-16(28-14(12)27-15(17)31)30-11-6-4-3-5-9(11)10(29-30)7-8-18(20,21)19(22,23)24/h3-6H,7-8H2,1-2H3,(H3,25,26,27,28,31).
What are the key properties of 4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 440.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46221710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).