7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine

C17H20ClN3O2 — CID 167678915

IUPAC7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine
SMILESCCC1=C[C@@H](n2cc(C)c3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H20ClN3O2/c1-5-10-6-11(14-13(10)22-17(3,4)23-14)21-7-9(2)12-15(18)19-8-20-16(12)21/h6-8,11,13-14H,5H2,1-4H3/t11-,13-,14+/m1/s1
InChIKeyVFRBFMQKWYRDFG-BNOWGMLFSA-N
MW333.82 g/mol
LogP3.80
Rot. Bonds2

About 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine

7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine (PubChem CID 167678915) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine
PubChem CID167678915
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine
SMILESCCC1=C[C@@H](n2cc(C)c3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H20ClN3O2/c1-5-10-6-11(14-13(10)22-17(3,4)23-14)21-7-9(2)12-15(18)19-8-20-16(12)21/h6-8,11,13-14H,5H2,1-4H3/t11-,13-,14+/m1/s1
InChIKeyVFRBFMQKWYRDFG-BNOWGMLFSA-N
XLogP3.80
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine (CID 167678915) is 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine is CCC1=C[C@@H](n2cc(C)c3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine?
The InChIKey is VFRBFMQKWYRDFG-BNOWGMLFSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-5-10-6-11(14-13(10)22-17(3,4)23-14)21-7-9(2)12-15(18)19-8-20-16(12)21/h6-8,11,13-14H,5H2,1-4H3/t11-,13-,14+/m1/s1.
What are the key properties of 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine?
7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine has a molecular weight of 333.82 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167678915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).