5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol

C21H26FN4OP — CID 177136140

IUPAC5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol
SMILESCc1cc(C(C)(C)F)cc(O)c1-c1cnc2cn(C3CCP(C)CC3)nc2n1
InChIInChI=1S/C21H26FN4OP/c1-13-9-14(21(2,3)22)10-18(27)19(13)16-11-23-17-12-26(25-20(17)24-16)15-5-7-28(4)8-6-15/h9-12,15,27H,5-8H2,1-4H3
InChIKeyPMEPTMWSUUNIKI-UHFFFAOYSA-N
MW400.44 g/mol
LogP5.16
Rot. Bonds3

About 5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol

5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol (PubChem CID 177136140) has the molecular formula C21H26FN4OP and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol.

Molecular Properties

Compound Name5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol
PubChem CID177136140
Molecular FormulaC21H26FN4OP
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol
SMILESCc1cc(C(C)(C)F)cc(O)c1-c1cnc2cn(C3CCP(C)CC3)nc2n1
InChIInChI=1S/C21H26FN4OP/c1-13-9-14(21(2,3)22)10-18(27)19(13)16-11-23-17-12-26(25-20(17)24-16)15-5-7-28(4)8-6-15/h9-12,15,27H,5-8H2,1-4H3
InChIKeyPMEPTMWSUUNIKI-UHFFFAOYSA-N
XLogP5.16
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223099
3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223166
(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one
CID 176821623
ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
CID 177136418
1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone
CID 177136260
2-[6-amino-5-(3-oxabicyclo[3.1.0]hexan-6-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136148
2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136147
2-[6-amino-5-(6-oxaspiro[2.5]octan-2-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136002
3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284541
(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one
CID 177136205
3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol
CID 177019237
3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
CID 170171974

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol?
The IUPAC name of 5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol (CID 177136140) is 5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol.
What is the SMILES notation for 5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol?
The canonical SMILES for 5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol is Cc1cc(C(C)(C)F)cc(O)c1-c1cnc2cn(C3CCP(C)CC3)nc2n1.
What is the InChIKey of 5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol?
The InChIKey is PMEPTMWSUUNIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN4OP/c1-13-9-14(21(2,3)22)10-18(27)19(13)16-11-23-17-12-26(25-20(17)24-16)15-5-7-28(4)8-6-15/h9-12,15,27H,5-8H2,1-4H3.
What are the key properties of 5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol?
5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol has a molecular weight of 400.44 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol is sourced from PubChem (CID 177136140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).