4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol

C12H13BrClN3O — CID 91663892

IUPAC4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol
SMILESOC1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1
InChIInChI=1S/C12H13BrClN3O/c13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11/h5-8,18H,1-4H2
InChIKeyVLPKMHQJURMLAN-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.32
Rot. Bonds1

About 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol

4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol (PubChem CID 91663892) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol
PubChem CID91663892
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol
SMILESOC1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1
InChIInChI=1S/C12H13BrClN3O/c13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11/h5-8,18H,1-4H2
InChIKeyVLPKMHQJURMLAN-UHFFFAOYSA-N
XLogP3.32
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol?
The IUPAC name of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol (CID 91663892) is 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol.
What is the SMILES notation for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol?
The canonical SMILES for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol is OC1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1.
What is the InChIKey of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol?
The InChIKey is VLPKMHQJURMLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11/h5-8,18H,1-4H2.
What are the key properties of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol?
4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol has a molecular weight of 330.61 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol is sourced from PubChem (CID 91663892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).