3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

C18H16ClFN8O — CID 71668069

IUPAC3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESFc1cc(-n2nnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)ccc1Cl
InChIInChI=1S/C18H16ClFN8O/c19-14-2-1-13(7-15(14)20)28-17-16(25-26-28)9-21-18(24-17)23-11-8-22-27(10-11)12-3-5-29-6-4-12/h1-2,7-10,12H,3-6H2,(H,21,23,24)
InChIKeyQIBTXBSZBUSMQO-UHFFFAOYSA-N
MW414.83 g/mol
LogP3.29
Rot. Bonds4

About 3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71668069) has the molecular formula C18H16ClFN8O and a molecular weight of 414.83 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71668069
Molecular FormulaC18H16ClFN8O
Molecular Weight414.83 g/mol
Exact Mass414.11
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESFc1cc(-n2nnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)ccc1Cl
InChIInChI=1S/C18H16ClFN8O/c19-14-2-1-13(7-15(14)20)28-17-16(25-26-28)9-21-18(24-17)23-11-8-22-27(10-11)12-3-5-29-6-4-12/h1-2,7-10,12H,3-6H2,(H,21,23,24)
InChIKeyQIBTXBSZBUSMQO-UHFFFAOYSA-N
XLogP3.29
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 71668069) is 3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is Fc1cc(-n2nnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is QIBTXBSZBUSMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN8O/c19-14-2-1-13(7-15(14)20)28-17-16(25-26-28)9-21-18(24-17)23-11-8-22-27(10-11)12-3-5-29-6-4-12/h1-2,7-10,12H,3-6H2,(H,21,23,24).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 414.83 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71668069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).