1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol

C25H22FN7O — CID 53252805

IUPAC1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESC=C(CF)n1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5ccccc5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C25H22FN7O/c1-15(10-26)33-14-17(12-30-33)16-8-19-20(13-29-23(19)28-11-16)21-9-22(32-24(27)31-21)25(2,34)18-6-4-3-5-7-18/h3-9,11-14,34H,1,10H2,2H3,(H,28,29)(H2,27,31,32)
InChIKeyFEWKZUDFAUJRNU-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.16
Rot. Bonds6

About 1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol

1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (PubChem CID 53252805) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol.

Molecular Properties

Compound Name1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
PubChem CID53252805
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESC=C(CF)n1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5ccccc5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C25H22FN7O/c1-15(10-26)33-14-17(12-30-33)16-8-19-20(13-29-23(19)28-11-16)21-9-22(32-24(27)31-21)25(2,34)18-6-4-3-5-7-18/h3-9,11-14,34H,1,10H2,2H3,(H,28,29)(H2,27,31,32)
InChIKeyFEWKZUDFAUJRNU-UHFFFAOYSA-N
XLogP4.16
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The IUPAC name of 1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (CID 53252805) is 1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol.
What is the SMILES notation for 1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The canonical SMILES for 1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol is C=C(CF)n1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5ccccc5)nc(N)n4)c3c2)cn1.
What is the InChIKey of 1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The InChIKey is FEWKZUDFAUJRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O/c1-15(10-26)33-14-17(12-30-33)16-8-19-20(13-29-23(19)28-11-16)21-9-22(32-24(27)31-21)25(2,34)18-6-4-3-5-7-18/h3-9,11-14,34H,1,10H2,2H3,(H,28,29)(H2,27,31,32).
What are the key properties of 1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
1-[2-amino-6-[5-[1-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol has a molecular weight of 455.50 g/mol, XLogP of 4.16, 6 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-(3-fluoroprop-1-en-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol is sourced from PubChem (CID 53252805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).