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

C23H19F3N8O — CID 134518645

IUPAC5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@@H](c1cn(-c2ccccc2F)nn1)n1cc(-c2ccc(OC(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C23H19F3N8O/c1-2-17(16-11-34(32-31-16)18-6-4-3-5-15(18)24)33-10-14(20-21(27)29-12-30-22(20)33)13-7-8-19(28-9-13)35-23(25)26/h3-12,17,23H,2H2,1H3,(H2,27,29,30)/t17-/m0/s1
InChIKeyQJNBZOWGBNFVMX-KRWDZBQOSA-N
MW480.45 g/mol
LogP4.40
Rot. Bonds7

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

5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134518645) has the molecular formula C23H19F3N8O and a molecular weight of 480.45 g/mol. Its IUPAC name is 5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134518645
Molecular FormulaC23H19F3N8O
Molecular Weight480.45 g/mol
Exact Mass480.16
IUPAC Name5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@@H](c1cn(-c2ccccc2F)nn1)n1cc(-c2ccc(OC(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C23H19F3N8O/c1-2-17(16-11-34(32-31-16)18-6-4-3-5-15(18)24)33-10-14(20-21(27)29-12-30-22(20)33)13-7-8-19(28-9-13)35-23(25)26/h3-12,17,23H,2H2,1H3,(H2,27,29,30)/t17-/m0/s1
InChIKeyQJNBZOWGBNFVMX-KRWDZBQOSA-N
XLogP4.40
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 142354847
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
7-[(1R)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518679
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
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-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 134518771
4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine
CID 134518812
5-(4-methoxypyrimidin-5-yl)-7-[1-(1-phenyltriazol-4-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518676
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
1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone
CID 154023733
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
5-cyclopropyl-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518575

Frequently Asked Questions

What is the IUPAC name of 5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134518645) is 5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC[C@@H](c1cn(-c2ccccc2F)nn1)n1cc(-c2ccc(OC(F)F)nc2)c2c(N)ncnc21.
What is the InChIKey of 5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QJNBZOWGBNFVMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19F3N8O/c1-2-17(16-11-34(32-31-16)18-6-4-3-5-15(18)24)33-10-14(20-21(27)29-12-30-22(20)33)13-7-8-19(28-9-13)35-23(25)26/h3-12,17,23H,2H2,1H3,(H2,27,29,30)/t17-/m0/s1.
What are the key properties of 5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 480.45 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134518645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).