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

C21H17F3N8O — CID 54675732

IUPAC4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccccn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C21H17F3N8O/c1-20(12-6-2-3-8-26-12)13-15(25)28-17(29-16(13)30-19(20)33)14-11-5-4-9-27-18(11)32(31-14)10-7-21(22,23)24/h2-6,8-9H,7,10H2,1H3,(H3,25,28,29,30,33)
InChIKeyMYEQQNCLHCPOOE-UHFFFAOYSA-N
MW454.42 g/mol
LogP3.08
Rot. Bonds4

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

4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675732) has the molecular formula C21H17F3N8O and a molecular weight of 454.42 g/mol. Its IUPAC name is 4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675732
Molecular FormulaC21H17F3N8O
Molecular Weight454.42 g/mol
Exact Mass454.15
IUPAC Name4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccccn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C21H17F3N8O/c1-20(12-6-2-3-8-26-12)13-15(25)28-17(29-16(13)30-19(20)33)14-11-5-4-9-27-18(11)32(31-14)10-7-21(22,23)24/h2-6,8-9H,7,10H2,1H3,(H3,25,28,29,30,33)
InChIKeyMYEQQNCLHCPOOE-UHFFFAOYSA-N
XLogP3.08
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675732) is 4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccccn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MYEQQNCLHCPOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8O/c1-20(12-6-2-3-8-26-12)13-15(25)28-17(29-16(13)30-19(20)33)14-11-5-4-9-27-18(11)32(31-14)10-7-21(22,23)24/h2-6,8-9H,7,10H2,1H3,(H3,25,28,29,30,33).
What are the key properties of 4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 454.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).