3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine

C20H20ClFN8 — CID 159587178

IUPAC3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
SMILESCN1CCC(n2cc(Cc3ncc4nnn(-c5ccc(F)c(Cl)c5)c4n3)cn2)CC1
InChIInChI=1S/C20H20ClFN8/c1-28-6-4-14(5-7-28)29-12-13(10-24-29)8-19-23-11-18-20(25-19)30(27-26-18)15-2-3-17(22)16(21)9-15/h2-3,9-12,14H,4-8H2,1H3
InChIKeyMJTPRHQYWBUKCO-UHFFFAOYSA-N
MW426.89 g/mol
LogP3.06
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine

3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine (PubChem CID 159587178) has the molecular formula C20H20ClFN8 and a molecular weight of 426.89 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
PubChem CID159587178
Molecular FormulaC20H20ClFN8
Molecular Weight426.89 g/mol
Exact Mass426.15
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
SMILESCN1CCC(n2cc(Cc3ncc4nnn(-c5ccc(F)c(Cl)c5)c4n3)cn2)CC1
InChIInChI=1S/C20H20ClFN8/c1-28-6-4-14(5-7-28)29-12-13(10-24-29)8-19-23-11-18-20(25-19)30(27-26-18)15-2-3-17(22)16(21)9-15/h2-3,9-12,14H,4-8H2,1H3
InChIKeyMJTPRHQYWBUKCO-UHFFFAOYSA-N
XLogP3.06
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine (CID 159587178) is 3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine is CN1CCC(n2cc(Cc3ncc4nnn(-c5ccc(F)c(Cl)c5)c4n3)cn2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is MJTPRHQYWBUKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN8/c1-28-6-4-14(5-7-28)29-12-13(10-24-29)8-19-23-11-18-20(25-19)30(27-26-18)15-2-3-17(22)16(21)9-15/h2-3,9-12,14H,4-8H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 426.89 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 159587178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).