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

C19H19ClFN9 — CID 71667910

IUPAC3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCN1CCC(n2cc(Nc3ncc4nnn(-c5ccc(Cl)c(F)c5)c4n3)cn2)CC1
InChIInChI=1S/C19H19ClFN9/c1-28-6-4-13(5-7-28)29-11-12(9-23-29)24-19-22-10-17-18(25-19)30(27-26-17)14-2-3-15(20)16(21)8-14/h2-3,8-11,13H,4-7H2,1H3,(H,22,24,25)
InChIKeyPWUCKJNKVNWEEQ-UHFFFAOYSA-N
MW427.88 g/mol
LogP3.21
Rot. Bonds4

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

3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71667910) has the molecular formula C19H19ClFN9 and a molecular weight of 427.88 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71667910
Molecular FormulaC19H19ClFN9
Molecular Weight427.88 g/mol
Exact Mass427.14
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCN1CCC(n2cc(Nc3ncc4nnn(-c5ccc(Cl)c(F)c5)c4n3)cn2)CC1
InChIInChI=1S/C19H19ClFN9/c1-28-6-4-13(5-7-28)29-11-12(9-23-29)24-19-22-10-17-18(25-19)30(27-26-17)14-2-3-15(20)16(21)8-14/h2-3,8-11,13H,4-7H2,1H3,(H,22,24,25)
InChIKeyPWUCKJNKVNWEEQ-UHFFFAOYSA-N
XLogP3.21
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 53.21
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-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 71667910) is 3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is CN1CCC(n2cc(Nc3ncc4nnn(-c5ccc(Cl)c(F)c5)c4n3)cn2)CC1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is PWUCKJNKVNWEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN9/c1-28-6-4-13(5-7-28)29-11-12(9-23-29)24-19-22-10-17-18(25-19)30(27-26-17)14-2-3-15(20)16(21)8-14/h2-3,8-11,13H,4-7H2,1H3,(H,22,24,25).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 427.88 g/mol, XLogP of 3.21, 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-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71667910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).