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3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine

C17H20N6O2 — CID 15160554

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccc(-c2nc(N)c3nnn(C[C@H]4COC(C)(C)O4)c3n2)cc1
InChIInChI=1S/C17H20N6O2/c1-10-4-6-11(7-5-10)15-19-14(18)13-16(20-15)23(22-21-13)8-12-9-24-17(2,3)25-12/h4-7,12H,8-9H2,1-3H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyVXWXEFYSZGWOIS-LBPRGKRZSA-N
MW340.39 g/mol
LogP1.93
Rot. Bonds3

About 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine

3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 15160554) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID15160554
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccc(-c2nc(N)c3nnn(C[C@H]4COC(C)(C)O4)c3n2)cc1
InChIInChI=1S/C17H20N6O2/c1-10-4-6-11(7-5-10)15-19-14(18)13-16(20-15)23(22-21-13)8-12-9-24-17(2,3)25-12/h4-7,12H,8-9H2,1-3H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyVXWXEFYSZGWOIS-LBPRGKRZSA-N
XLogP1.93
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine (CID 15160554) is 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine is Cc1ccc(-c2nc(N)c3nnn(C[C@H]4COC(C)(C)O4)c3n2)cc1.
What is the InChIKey of 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is VXWXEFYSZGWOIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-10-4-6-11(7-5-10)15-19-14(18)13-16(20-15)23(22-21-13)8-12-9-24-17(2,3)25-12/h4-7,12H,8-9H2,1-3H3,(H2,18,19,20)/t12-/m0/s1.
What are the key properties of 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 340.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 15160554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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