(5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C21H21BrN4O3 — CID 70817567

IUPAC(5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1cncc(Br)c1)c1cn(C2(COC3CCCCO3)CC2)c2ncncc12
InChIInChI=1S/C21H21BrN4O3/c22-15-7-14(8-23-9-15)19(27)17-11-26(20-16(17)10-24-13-25-20)21(4-5-21)12-29-18-3-1-2-6-28-18/h7-11,13,18H,1-6,12H2
InChIKeyAGWVOZFZOAUUGA-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.85
Rot. Bonds6

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

(5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 70817567) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID70817567
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name(5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1cncc(Br)c1)c1cn(C2(COC3CCCCO3)CC2)c2ncncc12
InChIInChI=1S/C21H21BrN4O3/c22-15-7-14(8-23-9-15)19(27)17-11-26(20-16(17)10-24-13-25-20)21(4-5-21)12-29-18-3-1-2-6-28-18/h7-11,13,18H,1-6,12H2
InChIKeyAGWVOZFZOAUUGA-UHFFFAOYSA-N
XLogP3.85
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.85
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-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 70817567) is (5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1cncc(Br)c1)c1cn(C2(COC3CCCCO3)CC2)c2ncncc12.
What is the InChIKey of (5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is AGWVOZFZOAUUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c22-15-7-14(8-23-9-15)19(27)17-11-26(20-16(17)10-24-13-25-20)21(4-5-21)12-29-18-3-1-2-6-28-18/h7-11,13,18H,1-6,12H2.
What are the key properties of (5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 457.33 g/mol, XLogP of 3.85, 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-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 70817567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).