7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine

C18H23N7O2 — CID 118548294

IUPAC7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CN=[N+]=[N-])CC(n3ccc4c(NC5CC5)ncnc43)[C@@H]2O1
InChIInChI=1S/C18H23N7O2/c1-18(2)26-14-10(8-22-24-19)7-13(15(14)27-18)25-6-5-12-16(23-11-3-4-11)20-9-21-17(12)25/h5-6,9-11,13-15H,3-4,7-8H2,1-2H3,(H,20,21,23)/t10-,13?,14-,15+/m1/s1
InChIKeyIQMDAPSVQNQIRH-SLYWTYHBSA-N
MW369.43 g/mol
LogP3.40
Rot. Bonds5

About 7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118548294) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118548294
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CN=[N+]=[N-])CC(n3ccc4c(NC5CC5)ncnc43)[C@@H]2O1
InChIInChI=1S/C18H23N7O2/c1-18(2)26-14-10(8-22-24-19)7-13(15(14)27-18)25-6-5-12-16(23-11-3-4-11)20-9-21-17(12)25/h5-6,9-11,13-15H,3-4,7-8H2,1-2H3,(H,20,21,23)/t10-,13?,14-,15+/m1/s1
InChIKeyIQMDAPSVQNQIRH-SLYWTYHBSA-N
XLogP3.40
TPSA109.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine (CID 118548294) is 7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@@H](CN=[N+]=[N-])CC(n3ccc4c(NC5CC5)ncnc43)[C@@H]2O1.
What is the InChIKey of 7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IQMDAPSVQNQIRH-SLYWTYHBSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-18(2)26-14-10(8-22-24-19)7-13(15(14)27-18)25-6-5-12-16(23-11-3-4-11)20-9-21-17(12)25/h5-6,9-11,13-15H,3-4,7-8H2,1-2H3,(H,20,21,23)/t10-,13?,14-,15+/m1/s1.
What are the key properties of 7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 369.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118548294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).