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

C21H28ClN7O — CID 654918

IUPAC5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)(C)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C21H28ClN7O/c1-21(2,3)20-24-18(23-8-9-28-10-12-30-13-11-28)17-19(25-20)29(27-26-17)14-15-6-4-5-7-16(15)22/h4-7H,8-14H2,1-3H3,(H,23,24,25)
InChIKeyVHTFUJCCGOFUFU-UHFFFAOYSA-N
MW429.96 g/mol
LogP2.96
Rot. Bonds6

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

5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 654918) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID654918
Molecular FormulaC21H28ClN7O
Molecular Weight429.96 g/mol
Exact Mass429.20
IUPAC Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)(C)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C21H28ClN7O/c1-21(2,3)20-24-18(23-8-9-28-10-12-30-13-11-28)17-19(25-20)29(27-26-17)14-15-6-4-5-7-16(15)22/h4-7H,8-14H2,1-3H3,(H,23,24,25)
InChIKeyVHTFUJCCGOFUFU-UHFFFAOYSA-N
XLogP2.96
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 654918) is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine is CC(C)(C)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is VHTFUJCCGOFUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O/c1-21(2,3)20-24-18(23-8-9-28-10-12-30-13-11-28)17-19(25-20)29(27-26-17)14-15-6-4-5-7-16(15)22/h4-7H,8-14H2,1-3H3,(H,23,24,25).
What are the key properties of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine?
5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 429.96 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 654918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).