4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine

C22H18ClFN8O — CID 134518812

IUPAC4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine
SMILESCCC(c1cn(-c2ccccc2F)nn1)n1cc(-c2nccnc2OC)c2c(Cl)ncnc21
InChIInChI=1S/C22H18ClFN8O/c1-3-16(15-11-32(30-29-15)17-7-5-4-6-14(17)24)31-10-13(18-20(23)27-12-28-21(18)31)19-22(33-2)26-9-8-25-19/h4-12,16H,3H2,1-2H3
InChIKeyLCXOJKZVLKYWMT-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.27
Rot. Bonds6

About 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine

4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 134518812) has the molecular formula C22H18ClFN8O and a molecular weight of 464.89 g/mol. Its IUPAC name is 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID134518812
Molecular FormulaC22H18ClFN8O
Molecular Weight464.89 g/mol
Exact Mass464.13
IUPAC Name4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine
SMILESCCC(c1cn(-c2ccccc2F)nn1)n1cc(-c2nccnc2OC)c2c(Cl)ncnc21
InChIInChI=1S/C22H18ClFN8O/c1-3-16(15-11-32(30-29-15)17-7-5-4-6-14(17)24)31-10-13(18-20(23)27-12-28-21(18)31)19-22(33-2)26-9-8-25-19/h4-12,16H,3H2,1-2H3
InChIKeyLCXOJKZVLKYWMT-UHFFFAOYSA-N
XLogP4.27
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.27
H-Bond Donors ≤ 50
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
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-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518795
4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine
CID 134518737
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-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518594
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
5-(4-methoxypyrimidin-5-yl)-7-[1-(1-phenyltriazol-4-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518676
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-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 134518771
4-[ethoxy(methoxy)methyl]-1-(2-fluorophenyl)triazole
CID 143435113
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine (CID 134518812) is 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine is CCC(c1cn(-c2ccccc2F)nn1)n1cc(-c2nccnc2OC)c2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is LCXOJKZVLKYWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN8O/c1-3-16(15-11-32(30-29-15)17-7-5-4-6-14(17)24)31-10-13(18-20(23)27-12-28-21(18)31)19-22(33-2)26-9-8-25-19/h4-12,16H,3H2,1-2H3.
What are the key properties of 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine?
4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 464.89 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 134518812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).