4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine

C16H17FN6 — CID 165156521

IUPAC4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine
SMILESNC1CN(c2ccnc3[nH]cc(-c4ccncn4)c23)CCC1F
InChIInChI=1S/C16H17FN6/c17-11-3-6-23(8-12(11)18)14-2-5-20-16-15(14)10(7-21-16)13-1-4-19-9-22-13/h1-2,4-5,7,9,11-12H,3,6,8,18H2,(H,20,21)
InChIKeyZHKSGKFGSOLMFL-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.90
Rot. Bonds2

About 4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine

4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine (PubChem CID 165156521) has the molecular formula C16H17FN6 and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine.

Molecular Properties

Compound Name4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine
PubChem CID165156521
Molecular FormulaC16H17FN6
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Name4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine
SMILESNC1CN(c2ccnc3[nH]cc(-c4ccncn4)c23)CCC1F
InChIInChI=1S/C16H17FN6/c17-11-3-6-23(8-12(11)18)14-2-5-20-16-15(14)10(7-21-16)13-1-4-19-9-22-13/h1-2,4-5,7,9,11-12H,3,6,8,18H2,(H,20,21)
InChIKeyZHKSGKFGSOLMFL-UHFFFAOYSA-N
XLogP1.90
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine?
The IUPAC name of 4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine (CID 165156521) is 4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine.
What is the SMILES notation for 4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine?
The canonical SMILES for 4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine is NC1CN(c2ccnc3[nH]cc(-c4ccncn4)c23)CCC1F.
What is the InChIKey of 4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine?
The InChIKey is ZHKSGKFGSOLMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6/c17-11-3-6-23(8-12(11)18)14-2-5-20-16-15(14)10(7-21-16)13-1-4-19-9-22-13/h1-2,4-5,7,9,11-12H,3,6,8,18H2,(H,20,21).
What are the key properties of 4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine?
4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine has a molecular weight of 312.35 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine is sourced from PubChem (CID 165156521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).