3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine

C18H22ClN7O — CID 649085

IUPAC3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C18H22ClN7O/c1-13-21-17(20-6-7-25-8-10-27-11-9-25)16-18(22-13)26(24-23-16)12-14-4-2-3-5-15(14)19/h2-5H,6-12H2,1H3,(H,20,21,22)
InChIKeyMSKSHTXCCXTIKT-UHFFFAOYSA-N
MW387.88 g/mol
LogP1.98
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine

3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 649085) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID649085
Molecular FormulaC18H22ClN7O
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC Name3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C18H22ClN7O/c1-13-21-17(20-6-7-25-8-10-27-11-9-25)16-18(22-13)26(24-23-16)12-14-4-2-3-5-15(14)19/h2-5H,6-12H2,1H3,(H,20,21,22)
InChIKeyMSKSHTXCCXTIKT-UHFFFAOYSA-N
XLogP1.98
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 649085) is 3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine is Cc1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MSKSHTXCCXTIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-13-21-17(20-6-7-25-8-10-27-11-9-25)16-18(22-13)26(24-23-16)12-14-4-2-3-5-15(14)19/h2-5H,6-12H2,1H3,(H,20,21,22).
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 387.88 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 649085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).