[6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone

C22H20F3N7O2 — CID 175942112

IUPAC[6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
SMILESCc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C(F)(F)F)ncc21
InChIInChI=1S/C22H20F3N7O2/c1-11-3-4-15(33)12(2)18(11)32-14-9-27-21(22(23,24)25)29-17(14)16(19(32)26)20(34)30-7-8-31-13(10-30)5-6-28-31/h3-6,9,33H,7-8,10,26H2,1-2H3
InChIKeyVUPNQJOLXPHAIU-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.20
Rot. Bonds2

About [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone

[6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone (PubChem CID 175942112) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone.

Molecular Properties

Compound Name[6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
PubChem CID175942112
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name[6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
SMILESCc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C(F)(F)F)ncc21
InChIInChI=1S/C22H20F3N7O2/c1-11-3-4-15(33)12(2)18(11)32-14-9-27-21(22(23,24)25)29-17(14)16(19(32)26)20(34)30-7-8-31-13(10-30)5-6-28-31/h3-6,9,33H,7-8,10,26H2,1-2H3
InChIKeyVUPNQJOLXPHAIU-UHFFFAOYSA-N
XLogP3.20
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone?
The IUPAC name of [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone (CID 175942112) is [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone.
What is the SMILES notation for [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone?
The canonical SMILES for [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone is Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C(F)(F)F)ncc21.
What is the InChIKey of [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone?
The InChIKey is VUPNQJOLXPHAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-11-3-4-15(33)12(2)18(11)32-14-9-27-21(22(23,24)25)29-17(14)16(19(32)26)20(34)30-7-8-31-13(10-30)5-6-28-31/h3-6,9,33H,7-8,10,26H2,1-2H3.
What are the key properties of [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone?
[6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone has a molecular weight of 471.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone is sourced from PubChem (CID 175942112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).