(5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone

C15H13BrN4O — CID 70817675

IUPAC(5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESCC(C)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21
InChIInChI=1S/C15H13BrN4O/c1-9(2)20-7-13(12-6-18-8-19-15(12)20)14(21)10-3-11(16)5-17-4-10/h3-9H,1-2H3
InChIKeyJRKUPVHRXSPJND-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.40
Rot. Bonds3

About (5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone

(5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone (PubChem CID 70817675) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone
PubChem CID70817675
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name(5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESCC(C)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21
InChIInChI=1S/C15H13BrN4O/c1-9(2)20-7-13(12-6-18-8-19-15(12)20)14(21)10-3-11(16)5-17-4-10/h3-9H,1-2H3
InChIKeyJRKUPVHRXSPJND-UHFFFAOYSA-N
XLogP3.40
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone (CID 70817675) is (5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone is CC(C)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21.
What is the InChIKey of (5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The InChIKey is JRKUPVHRXSPJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c1-9(2)20-7-13(12-6-18-8-19-15(12)20)14(21)10-3-11(16)5-17-4-10/h3-9H,1-2H3.
What are the key properties of (5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone?
(5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone has a molecular weight of 345.20 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)methanone is sourced from PubChem (CID 70817675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).