3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine

C18H15ClFN7 — CID 6487722

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(NCc2ccncc2)c2nnn(Cc3c(F)cccc3Cl)c2n1
InChIInChI=1S/C18H15ClFN7/c1-11-23-17(22-9-12-5-7-21-8-6-12)16-18(24-11)27(26-25-16)10-13-14(19)3-2-4-15(13)20/h2-8H,9-10H2,1H3,(H,22,23,24)
InChIKeyXTESNYKFWVGXAV-UHFFFAOYSA-N
MW383.82 g/mol
LogP3.38
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine

3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 6487722) has the molecular formula C18H15ClFN7 and a molecular weight of 383.82 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID6487722
Molecular FormulaC18H15ClFN7
Molecular Weight383.82 g/mol
Exact Mass383.11
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(NCc2ccncc2)c2nnn(Cc3c(F)cccc3Cl)c2n1
InChIInChI=1S/C18H15ClFN7/c1-11-23-17(22-9-12-5-7-21-8-6-12)16-18(24-11)27(26-25-16)10-13-14(19)3-2-4-15(13)20/h2-8H,9-10H2,1H3,(H,22,23,24)
InChIKeyXTESNYKFWVGXAV-UHFFFAOYSA-N
XLogP3.38
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.82
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 6487722) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine is Cc1nc(NCc2ccncc2)c2nnn(Cc3c(F)cccc3Cl)c2n1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is XTESNYKFWVGXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7/c1-11-23-17(22-9-12-5-7-21-8-6-12)16-18(24-11)27(26-25-16)10-13-14(19)3-2-4-15(13)20/h2-8H,9-10H2,1H3,(H,22,23,24).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 383.82 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 6487722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).