7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine

C17H21ClN4O2 — CID 155176208

IUPAC7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C[C@@]1(C)CC[C@]2(n3ccc4c(N)nc(Cl)nc43)OC(C)(C)O[C@H]12
InChIInChI=1S/C17H21ClN4O2/c1-5-16(4)7-8-17(13(16)23-15(2,3)24-17)22-9-6-10-11(19)20-14(18)21-12(10)22/h5-6,9,13H,1,7-8H2,2-4H3,(H2,19,20,21)/t13-,16+,17+/m1/s1
InChIKeyLMZBSQSXXPVOCU-COXVUDFISA-N
MW348.83 g/mol
LogP3.46
Rot. Bonds2

About 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155176208) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155176208
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C[C@@]1(C)CC[C@]2(n3ccc4c(N)nc(Cl)nc43)OC(C)(C)O[C@H]12
InChIInChI=1S/C17H21ClN4O2/c1-5-16(4)7-8-17(13(16)23-15(2,3)24-17)22-9-6-10-11(19)20-14(18)21-12(10)22/h5-6,9,13H,1,7-8H2,2-4H3,(H2,19,20,21)/t13-,16+,17+/m1/s1
InChIKeyLMZBSQSXXPVOCU-COXVUDFISA-N
XLogP3.46
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine (CID 155176208) is 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine is C=C[C@@]1(C)CC[C@]2(n3ccc4c(N)nc(Cl)nc43)OC(C)(C)O[C@H]12.
What is the InChIKey of 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LMZBSQSXXPVOCU-COXVUDFISA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-5-16(4)7-8-17(13(16)23-15(2,3)24-17)22-9-6-10-11(19)20-14(18)21-12(10)22/h5-6,9,13H,1,7-8H2,2-4H3,(H2,19,20,21)/t13-,16+,17+/m1/s1.
What are the key properties of 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 348.83 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155176208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).