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

C25H25N7O — CID 44595130

IUPAC1-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESCC(C)n1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5ccccc5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C25H25N7O/c1-15(2)32-14-17(12-29-32)16-9-19-20(13-28-23(19)27-11-16)21-10-22(31-24(26)30-21)25(3,33)18-7-5-4-6-8-18/h4-15,33H,1-3H3,(H,27,28)(H2,26,30,31)
InChIKeyJDBDJPSCRBWYRW-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.30
Rot. Bonds5

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

1-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (PubChem CID 44595130) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol.

Molecular Properties

Compound Name1-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
PubChem CID44595130
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name1-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESCC(C)n1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5ccccc5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C25H25N7O/c1-15(2)32-14-17(12-29-32)16-9-19-20(13-28-23(19)27-11-16)21-10-22(31-24(26)30-21)25(3,33)18-7-5-4-6-8-18/h4-15,33H,1-3H3,(H,27,28)(H2,26,30,31)
InChIKeyJDBDJPSCRBWYRW-UHFFFAOYSA-N
XLogP4.30
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.30
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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (CID 44595130) is 1-[2-amino-6-[5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol is CC(C)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-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The InChIKey is JDBDJPSCRBWYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-15(2)32-14-17(12-29-32)16-9-19-20(13-28-23(19)27-11-16)21-10-22(31-24(26)30-21)25(3,33)18-7-5-4-6-8-18/h4-15,33H,1-3H3,(H,27,28)(H2,26,30,31).
What are the key properties of 1-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
1-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol has a molecular weight of 439.52 g/mol, XLogP of 4.30, 5 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-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol is sourced from PubChem (CID 44595130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).