1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol

C26H26FN7O — CID 67208969

IUPAC1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol
SMILESCC(O)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4cnn(C(C)(C)C)c4)cc23)nc(N)n1
InChIInChI=1S/C26H26FN7O/c1-25(2,3)34-14-16(12-31-34)15-8-19-20(13-30-23(19)29-11-15)21-10-22(33-24(28)32-21)26(4,35)17-6-5-7-18(27)9-17/h5-14,35H,1-4H3,(H,29,30)(H2,28,32,33)
InChIKeyDMMMIERVBZDIHH-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.62
Rot. Bonds4

About 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol

1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol (PubChem CID 67208969) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol
PubChem CID67208969
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol
SMILESCC(O)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4cnn(C(C)(C)C)c4)cc23)nc(N)n1
InChIInChI=1S/C26H26FN7O/c1-25(2,3)34-14-16(12-31-34)15-8-19-20(13-30-23(19)29-11-15)21-10-22(33-24(28)32-21)26(4,35)17-6-5-7-18(27)9-17/h5-14,35H,1-4H3,(H,29,30)(H2,28,32,33)
InChIKeyDMMMIERVBZDIHH-UHFFFAOYSA-N
XLogP4.62
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol (CID 67208969) is 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol is CC(O)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4cnn(C(C)(C)C)c4)cc23)nc(N)n1.
What is the InChIKey of 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol?
The InChIKey is DMMMIERVBZDIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-25(2,3)34-14-16(12-31-34)15-8-19-20(13-30-23(19)29-11-15)21-10-22(33-24(28)32-21)26(4,35)17-6-5-7-18(27)9-17/h5-14,35H,1-4H3,(H,29,30)(H2,28,32,33).
What are the key properties of 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol?
1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol has a molecular weight of 471.54 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 67208969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).