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

C18H17F3N6O — CID 46221905

IUPAC4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4ccccc43)nc(N)c21
InChIInChI=1S/C18H17F3N6O/c1-17(2)12-13(22)23-16(25-14(12)24-15(17)28)27-11-6-4-3-5-9(11)10(26-27)7-8-18(19,20)21/h3-6H,7-8H2,1-2H3,(H3,22,23,24,25,28)
InChIKeyVRNJNDYQJZFTEU-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.12
Rot. Bonds3

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

4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46221905) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46221905
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4ccccc43)nc(N)c21
InChIInChI=1S/C18H17F3N6O/c1-17(2)12-13(22)23-16(25-14(12)24-15(17)28)27-11-6-4-3-5-9(11)10(26-27)7-8-18(19,20)21/h3-6H,7-8H2,1-2H3,(H3,22,23,24,25,28)
InChIKeyVRNJNDYQJZFTEU-UHFFFAOYSA-N
XLogP3.12
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46221905) is 4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4ccccc43)nc(N)c21.
What is the InChIKey of 4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VRNJNDYQJZFTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O/c1-17(2)12-13(22)23-16(25-14(12)24-15(17)28)27-11-6-4-3-5-9(11)10(26-27)7-8-18(19,20)21/h3-6H,7-8H2,1-2H3,(H3,22,23,24,25,28).
What are the key properties of 4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 390.37 g/mol, XLogP of 3.12, 3 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-(3,3,3-trifluoropropyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46221905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).