3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine

C16H24N6 — CID 139314150

IUPAC3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESC=C(C)[C@@H]1CCC(C)[C@@H](C)[C@@H](n2nnc3c(N)ncnc32)C1
InChIInChI=1S/C16H24N6/c1-9(2)12-6-5-10(3)11(4)13(7-12)22-16-14(20-21-22)15(17)18-8-19-16/h8,10-13H,1,5-7H2,2-4H3,(H2,17,18,19)/t10?,11-,12-,13+/m1/s1
InChIKeyZJQRMRNGWMYWOF-HYWTVENDSA-N
MW300.41 g/mol
LogP2.99
Rot. Bonds2

About 3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine

3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 139314150) has the molecular formula C16H24N6 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID139314150
Molecular FormulaC16H24N6
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESC=C(C)[C@@H]1CCC(C)[C@@H](C)[C@@H](n2nnc3c(N)ncnc32)C1
InChIInChI=1S/C16H24N6/c1-9(2)12-6-5-10(3)11(4)13(7-12)22-16-14(20-21-22)15(17)18-8-19-16/h8,10-13H,1,5-7H2,2-4H3,(H2,17,18,19)/t10?,11-,12-,13+/m1/s1
InChIKeyZJQRMRNGWMYWOF-HYWTVENDSA-N
XLogP2.99
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine (CID 139314150) is 3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine is C=C(C)[C@@H]1CCC(C)[C@@H](C)[C@@H](n2nnc3c(N)ncnc32)C1.
What is the InChIKey of 3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is ZJQRMRNGWMYWOF-HYWTVENDSA-N. The full InChI is InChI=1S/C16H24N6/c1-9(2)12-6-5-10(3)11(4)13(7-12)22-16-14(20-21-22)15(17)18-8-19-16/h8,10-13H,1,5-7H2,2-4H3,(H2,17,18,19)/t10?,11-,12-,13+/m1/s1.
What are the key properties of 3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine?
3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 300.41 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 139314150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).