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

C12H11BrClN3O — CID 135905422

IUPAC4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one
SMILESO=C1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1
InChIInChI=1S/C12H11BrClN3O/c13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11/h5-7H,1-4H2
InChIKeyMXXZCLKMANZAJC-UHFFFAOYSA-N
MW328.60 g/mol
LogP3.53
Rot. Bonds1

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

4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one (PubChem CID 135905422) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one
PubChem CID135905422
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one
SMILESO=C1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1
InChIInChI=1S/C12H11BrClN3O/c13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11/h5-7H,1-4H2
InChIKeyMXXZCLKMANZAJC-UHFFFAOYSA-N
XLogP3.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one?
The IUPAC name of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one (CID 135905422) is 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one?
The canonical SMILES for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one is O=C1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1.
What is the InChIKey of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one?
The InChIKey is MXXZCLKMANZAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11/h5-7H,1-4H2.
What are the key properties of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one?
4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one has a molecular weight of 328.60 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 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-one is sourced from PubChem (CID 135905422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).