(5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C20H21BrN4O3 — CID 70817568

IUPAC(5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESC[C@@H](COC1CCCCO1)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21
InChIInChI=1S/C20H21BrN4O3/c1-13(11-28-18-4-2-3-5-27-18)25-10-17(16-9-23-12-24-20(16)25)19(26)14-6-15(21)8-22-7-14/h6-10,12-13,18H,2-5,11H2,1H3/t13-,18?/m0/s1
InChIKeyWUUOQKAMVWURGW-FVRDMJKUSA-N
MW445.32 g/mol
LogP3.92
Rot. Bonds6

About (5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 70817568) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID70817568
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name(5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESC[C@@H](COC1CCCCO1)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21
InChIInChI=1S/C20H21BrN4O3/c1-13(11-28-18-4-2-3-5-27-18)25-10-17(16-9-23-12-24-20(16)25)19(26)14-6-15(21)8-22-7-14/h6-10,12-13,18H,2-5,11H2,1H3/t13-,18?/m0/s1
InChIKeyWUUOQKAMVWURGW-FVRDMJKUSA-N
XLogP3.92
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 70817568) is (5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is C[C@@H](COC1CCCCO1)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21.
What is the InChIKey of (5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is WUUOQKAMVWURGW-FVRDMJKUSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-13(11-28-18-4-2-3-5-27-18)25-10-17(16-9-23-12-24-20(16)25)19(26)14-6-15(21)8-22-7-14/h6-10,12-13,18H,2-5,11H2,1H3/t13-,18?/m0/s1.
What are the key properties of (5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 445.32 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 70817568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).