2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol

C23H25N9O — CID 129179378

IUPAC2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol
SMILESCN(Cc1cccc(-c2cnn(C)c2)c1)n1ccc2c(Nc3nccn3CCO)ncnc21
InChIInChI=1S/C23H25N9O/c1-29-15-19(13-27-29)18-5-3-4-17(12-18)14-30(2)32-8-6-20-21(25-16-26-22(20)32)28-23-24-7-9-31(23)10-11-33/h3-9,12-13,15-16,33H,10-11,14H2,1-2H3,(H,24,25,26,28)
InChIKeyHSCBYSYPICZSDZ-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.53
Rot. Bonds8

About 2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol

2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol (PubChem CID 129179378) has the molecular formula C23H25N9O and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol
PubChem CID129179378
Molecular FormulaC23H25N9O
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol
SMILESCN(Cc1cccc(-c2cnn(C)c2)c1)n1ccc2c(Nc3nccn3CCO)ncnc21
InChIInChI=1S/C23H25N9O/c1-29-15-19(13-27-29)18-5-3-4-17(12-18)14-30(2)32-8-6-20-21(25-16-26-22(20)32)28-23-24-7-9-31(23)10-11-33/h3-9,12-13,15-16,33H,10-11,14H2,1-2H3,(H,24,25,26,28)
InChIKeyHSCBYSYPICZSDZ-UHFFFAOYSA-N
XLogP2.53
TPSA101.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol?
The IUPAC name of 2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol (CID 129179378) is 2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol.
What is the SMILES notation for 2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol?
The canonical SMILES for 2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol is CN(Cc1cccc(-c2cnn(C)c2)c1)n1ccc2c(Nc3nccn3CCO)ncnc21.
What is the InChIKey of 2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol?
The InChIKey is HSCBYSYPICZSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O/c1-29-15-19(13-27-29)18-5-3-4-17(12-18)14-30(2)32-8-6-20-21(25-16-26-22(20)32)28-23-24-7-9-31(23)10-11-33/h3-9,12-13,15-16,33H,10-11,14H2,1-2H3,(H,24,25,26,28).
What are the key properties of 2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol?
2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol has a molecular weight of 443.52 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[methyl-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]imidazol-1-yl]ethanol is sourced from PubChem (CID 129179378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).