5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine

C12H13BrClN3 — CID 118448358

IUPAC5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine
SMILESClc1ncc2c(Br)cn(C3CCCCC3)c2n1
InChIInChI=1S/C12H13BrClN3/c13-10-7-17(8-4-2-1-3-5-8)11-9(10)6-15-12(14)16-11/h6-8H,1-5H2
InChIKeyOVAVJMLVTUIYPT-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.35
Rot. Bonds1

About 5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine

5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine (PubChem CID 118448358) has the molecular formula C12H13BrClN3 and a molecular weight of 314.61 g/mol. Its IUPAC name is 5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine
PubChem CID118448358
Molecular FormulaC12H13BrClN3
Molecular Weight314.61 g/mol
Exact Mass313.00
IUPAC Name5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine
SMILESClc1ncc2c(Br)cn(C3CCCCC3)c2n1
InChIInChI=1S/C12H13BrClN3/c13-10-7-17(8-4-2-1-3-5-8)11-9(10)6-15-12(14)16-11/h6-8H,1-5H2
InChIKeyOVAVJMLVTUIYPT-UHFFFAOYSA-N
XLogP4.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-2-chloro-7H-pyrrolo[2,3-d]pyrimidine
CID 45789780
5-Bromo-4-chloro-7-methyl-7H-pyrrolo(2,3-d)pyrimidine
CID 66545160
5-Bromo-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 66560938
4-(5-Bromo-2-chloro-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol
CID 91663892
5-Bromo-4-chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine
CID 86596499
CID 87195443
CID 87195443
4-Chloro-7-(4,4-difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidine
CID 121334806
7-(4,4-Difluorocyclohexyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 121334810
5-Bromo-4-chloro-7-(2,2-difluoroethyl)pyrrolo[2,3-d]pyrimidine
CID 126711783
5-Bromo-7-(2,2-difluoroethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 126711784
7-Tert-butyl-5-fluoropyrrolo[2,3-d]pyrimidine
CID 132200741
5-Bromo-7-(2,2-difluorocyclopropyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134189408

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine (CID 118448358) is 5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine is Clc1ncc2c(Br)cn(C3CCCCC3)c2n1.
What is the InChIKey of 5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine?
The InChIKey is OVAVJMLVTUIYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3/c13-10-7-17(8-4-2-1-3-5-8)11-9(10)6-15-12(14)16-11/h6-8H,1-5H2.
What are the key properties of 5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine?
5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine has a molecular weight of 314.61 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118448358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).