7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine

C23H19F3N8O — CID 134518581

IUPAC7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@@H](c1cn(-c2ccc(F)cc2F)nn1)n1cc(-c2cnc(OC)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H19F3N8O/c1-3-18(17-10-34(32-31-17)19-5-4-13(24)7-15(19)25)33-9-14(20-21(27)29-11-30-22(20)33)12-6-16(26)23(35-2)28-8-12/h4-11,18H,3H2,1-2H3,(H2,27,29,30)/t18-/m0/s1
InChIKeyIBXMZLUFZLIKNJ-SFHVURJKSA-N
MW480.45 g/mol
LogP4.08
Rot. Bonds6

About 7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134518581) has the molecular formula C23H19F3N8O and a molecular weight of 480.45 g/mol. Its IUPAC name is 7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134518581
Molecular FormulaC23H19F3N8O
Molecular Weight480.45 g/mol
Exact Mass480.16
IUPAC Name7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@@H](c1cn(-c2ccc(F)cc2F)nn1)n1cc(-c2cnc(OC)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H19F3N8O/c1-3-18(17-10-34(32-31-17)19-5-4-13(24)7-15(19)25)33-9-14(20-21(27)29-11-30-22(20)33)12-6-16(26)23(35-2)28-8-12/h4-11,18H,3H2,1-2H3,(H2,27,29,30)/t18-/m0/s1
InChIKeyIBXMZLUFZLIKNJ-SFHVURJKSA-N
XLogP4.08
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518594
7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518648
7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 142354847
7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 142354882
5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518645
7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 134518771
7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518596
5-(4-methoxypyrimidin-5-yl)-7-[1-(1-phenyltriazol-4-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518676
7-[(1R)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518679
4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine
CID 134518812
6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518838
4-amino-7-[(1R)-1-[1-(2,3-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 134518614

Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 134518581) is 7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine is CC[C@@H](c1cn(-c2ccc(F)cc2F)nn1)n1cc(-c2cnc(OC)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IBXMZLUFZLIKNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19F3N8O/c1-3-18(17-10-34(32-31-17)19-5-4-13(24)7-15(19)25)33-9-14(20-21(27)29-11-30-22(20)33)12-6-16(26)23(35-2)28-8-12/h4-11,18H,3H2,1-2H3,(H2,27,29,30)/t18-/m0/s1.
What are the key properties of 7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 480.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134518581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).