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

C16H15BrN4O — CID 70817656

IUPAC(5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESCC(C)(C)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21
InChIInChI=1S/C16H15BrN4O/c1-16(2,3)21-8-13(12-7-19-9-20-15(12)21)14(22)10-4-11(17)6-18-5-10/h4-9H,1-3H3
InChIKeyRTMHNXJAUWQXQD-UHFFFAOYSA-N
MW359.23 g/mol
LogP3.57
Rot. Bonds2

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

(5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone (PubChem CID 70817656) has the molecular formula C16H15BrN4O and a molecular weight of 359.23 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone
PubChem CID70817656
Molecular FormulaC16H15BrN4O
Molecular Weight359.23 g/mol
Exact Mass358.04
IUPAC Name(5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESCC(C)(C)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21
InChIInChI=1S/C16H15BrN4O/c1-16(2,3)21-8-13(12-7-19-9-20-15(12)21)14(22)10-4-11(17)6-18-5-10/h4-9H,1-3H3
InChIKeyRTMHNXJAUWQXQD-UHFFFAOYSA-N
XLogP3.57
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.57
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-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone (CID 70817656) is (5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone is CC(C)(C)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21.
What is the InChIKey of (5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The InChIKey is RTMHNXJAUWQXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O/c1-16(2,3)21-8-13(12-7-19-9-20-15(12)21)14(22)10-4-11(17)6-18-5-10/h4-9H,1-3H3.
What are the key properties of (5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone?
(5-bromo-3-pyridinyl)-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone has a molecular weight of 359.23 g/mol, XLogP of 3.57, 2 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-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)methanone is sourced from PubChem (CID 70817656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).