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

C17H19ClN6O — CID 651968

IUPAC3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C17H19ClN6O/c1-11-20-16(19-9-13-6-4-8-25-13)15-17(21-11)24(23-22-15)10-12-5-2-3-7-14(12)18/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,19,20,21)
InChIKeyQPOOAQMYHZFERF-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.82
Rot. Bonds5

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

3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 651968) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID651968
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C17H19ClN6O/c1-11-20-16(19-9-13-6-4-8-25-13)15-17(21-11)24(23-22-15)10-12-5-2-3-7-14(12)18/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,19,20,21)
InChIKeyQPOOAQMYHZFERF-UHFFFAOYSA-N
XLogP2.82
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 651968) is 3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine is Cc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is QPOOAQMYHZFERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-11-20-16(19-9-13-6-4-8-25-13)15-17(21-11)24(23-22-15)10-12-5-2-3-7-14(12)18/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,19,20,21).
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 358.83 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 651968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).