3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide

C16H16N8O — CID 68756493

IUPAC3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
SMILESCn1ncc2cc(Nc3ncc4ccn(CCC(N)=O)c4n3)cnc21
InChIInChI=1S/C16H16N8O/c1-23-14-11(8-20-23)6-12(9-18-14)21-16-19-7-10-2-4-24(15(10)22-16)5-3-13(17)25/h2,4,6-9H,3,5H2,1H3,(H2,17,25)(H,19,21,22)
InChIKeyRTGCIJPGSAHCSX-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.33
Rot. Bonds5

About 3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide

3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide (PubChem CID 68756493) has the molecular formula C16H16N8O and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide.

Molecular Properties

Compound Name3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
PubChem CID68756493
Molecular FormulaC16H16N8O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
SMILESCn1ncc2cc(Nc3ncc4ccn(CCC(N)=O)c4n3)cnc21
InChIInChI=1S/C16H16N8O/c1-23-14-11(8-20-23)6-12(9-18-14)21-16-19-7-10-2-4-24(15(10)22-16)5-3-13(17)25/h2,4,6-9H,3,5H2,1H3,(H2,17,25)(H,19,21,22)
InChIKeyRTGCIJPGSAHCSX-UHFFFAOYSA-N
XLogP1.33
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide?
The IUPAC name of 3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide (CID 68756493) is 3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide.
What is the SMILES notation for 3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide?
The canonical SMILES for 3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide is Cn1ncc2cc(Nc3ncc4ccn(CCC(N)=O)c4n3)cnc21.
What is the InChIKey of 3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide?
The InChIKey is RTGCIJPGSAHCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O/c1-23-14-11(8-20-23)6-12(9-18-14)21-16-19-7-10-2-4-24(15(10)22-16)5-3-13(17)25/h2,4,6-9H,3,5H2,1H3,(H2,17,25)(H,19,21,22).
What are the key properties of 3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide?
3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide has a molecular weight of 336.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide is sourced from PubChem (CID 68756493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).