2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine

C21H26N8 — CID 67402388

IUPAC2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(CCN(C)C)c4)cc23)nc(CN)n1
InChIInChI=1S/C21H26N8/c1-4-16-8-19(27-20(9-22)26-16)18-12-24-21-17(18)7-14(10-23-21)15-11-25-29(13-15)6-5-28(2)3/h7-8,10-13H,4-6,9,22H2,1-3H3,(H,23,24)
InChIKeyXWBDGHPUNIRWKX-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.47
Rot. Bonds7

About 2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 67402388) has the molecular formula C21H26N8 and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID67402388
Molecular FormulaC21H26N8
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(CCN(C)C)c4)cc23)nc(CN)n1
InChIInChI=1S/C21H26N8/c1-4-16-8-19(27-20(9-22)26-16)18-12-24-21-17(18)7-14(10-23-21)15-11-25-29(13-15)6-5-28(2)3/h7-8,10-13H,4-6,9,22H2,1-3H3,(H,23,24)
InChIKeyXWBDGHPUNIRWKX-UHFFFAOYSA-N
XLogP2.47
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 67402388) is 2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine is CCc1cc(-c2c[nH]c3ncc(-c4cnn(CCN(C)C)c4)cc23)nc(CN)n1.
What is the InChIKey of 2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is XWBDGHPUNIRWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8/c1-4-16-8-19(27-20(9-22)26-16)18-12-24-21-17(18)7-14(10-23-21)15-11-25-29(13-15)6-5-28(2)3/h7-8,10-13H,4-6,9,22H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 390.50 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 67402388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).