(5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

C12H6BrClN4O — CID 86603153

IUPAC(5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESO=C(c1cncc(Br)c1)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C12H6BrClN4O/c13-7-1-6(2-15-3-7)10(19)8-4-16-12-9(8)11(14)17-5-18-12/h1-5H,(H,16,17,18)
InChIKeyQIEUHEBLZHEALA-UHFFFAOYSA-N
MW337.56 g/mol
LogP3.00
Rot. Bonds2

About (5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

(5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone (PubChem CID 86603153) has the molecular formula C12H6BrClN4O and a molecular weight of 337.56 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
PubChem CID86603153
Molecular FormulaC12H6BrClN4O
Molecular Weight337.56 g/mol
Exact Mass335.94
IUPAC Name(5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESO=C(c1cncc(Br)c1)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C12H6BrClN4O/c13-7-1-6(2-15-3-7)10(19)8-4-16-12-9(8)11(14)17-5-18-12/h1-5H,(H,16,17,18)
InChIKeyQIEUHEBLZHEALA-UHFFFAOYSA-N
XLogP3.00
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone (CID 86603153) is (5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone is O=C(c1cncc(Br)c1)c1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of (5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The InChIKey is QIEUHEBLZHEALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN4O/c13-7-1-6(2-15-3-7)10(19)8-4-16-12-9(8)11(14)17-5-18-12/h1-5H,(H,16,17,18).
What are the key properties of (5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
(5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone has a molecular weight of 337.56 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone is sourced from PubChem (CID 86603153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).