5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine

C20H25F2N5 — CID 78109709

IUPAC5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
SMILESCC(C)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(C)(C)C
InChIInChI=1S/C20H25F2N5/c1-11(2)6-16(20(3,4)5)26-19-15(22)10-25-18(27-19)14-9-24-17-13(14)7-12(21)8-23-17/h7-11,16H,6H2,1-5H3,(H,23,24)(H,25,26,27)
InChIKeyMGDIPAXTORAFES-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.17
Rot. Bonds5

About 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine

5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine (PubChem CID 78109709) has the molecular formula C20H25F2N5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
PubChem CID78109709
Molecular FormulaC20H25F2N5
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Name5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
SMILESCC(C)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(C)(C)C
InChIInChI=1S/C20H25F2N5/c1-11(2)6-16(20(3,4)5)26-19-15(22)10-25-18(27-19)14-9-24-17-13(14)7-12(21)8-23-17/h7-11,16H,6H2,1-5H3,(H,23,24)(H,25,26,27)
InChIKeyMGDIPAXTORAFES-UHFFFAOYSA-N
XLogP5.17
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine (CID 78109709) is 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine is CC(C)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(C)(C)C.
What is the InChIKey of 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine?
The InChIKey is MGDIPAXTORAFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5/c1-11(2)6-16(20(3,4)5)26-19-15(22)10-25-18(27-19)14-9-24-17-13(14)7-12(21)8-23-17/h7-11,16H,6H2,1-5H3,(H,23,24)(H,25,26,27).
What are the key properties of 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine?
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine has a molecular weight of 373.45 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 78109709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).