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

C15H15ClIN3O2 — CID 155399344

IUPAC7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CI)=C[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C15H15ClIN3O2/c1-15(2)21-11-8(6-17)5-10(12(11)22-15)20-4-3-9-13(16)18-7-19-14(9)20/h3-5,7,10-12H,6H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyKWWMRZXMGBIAIM-UTUOFQBUSA-N
MW431.66 g/mol
LogP3.52
Rot. Bonds2

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

7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 155399344) has the molecular formula C15H15ClIN3O2 and a molecular weight of 431.66 g/mol. Its IUPAC name is 7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
PubChem CID155399344
Molecular FormulaC15H15ClIN3O2
Molecular Weight431.66 g/mol
Exact Mass430.99
IUPAC Name7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CI)=C[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C15H15ClIN3O2/c1-15(2)21-11-8(6-17)5-10(12(11)22-15)20-4-3-9-13(16)18-7-19-14(9)20/h3-5,7,10-12H,6H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyKWWMRZXMGBIAIM-UTUOFQBUSA-N
XLogP3.52
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.66
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine (CID 155399344) is 7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine is CC1(C)O[C@@H]2[C@H](O1)C(CI)=C[C@H]2n1ccc2c(Cl)ncnc21.
What is the InChIKey of 7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The InChIKey is KWWMRZXMGBIAIM-UTUOFQBUSA-N. The full InChI is InChI=1S/C15H15ClIN3O2/c1-15(2)21-11-8(6-17)5-10(12(11)22-15)20-4-3-9-13(16)18-7-19-14(9)20/h3-5,7,10-12H,6H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of 7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 431.66 g/mol, XLogP of 3.52, 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-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155399344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).