2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C22H24BrN5 — CID 11510438

IUPAC2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1nc(N2CC(CC#N)C2)c2c(C)c(C)n(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C22H24BrN5/c1-12-8-18(23)9-13(2)20(12)28-15(4)14(3)19-21(25-16(5)26-22(19)28)27-10-17(11-27)6-7-24/h8-9,17H,6,10-11H2,1-5H3
InChIKeyOVMYTXRQOYKZIA-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.07
Rot. Bonds3

About 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 11510438) has the molecular formula C22H24BrN5 and a molecular weight of 438.37 g/mol. Its IUPAC name is 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID11510438
Molecular FormulaC22H24BrN5
Molecular Weight438.37 g/mol
Exact Mass437.12
IUPAC Name2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1nc(N2CC(CC#N)C2)c2c(C)c(C)n(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C22H24BrN5/c1-12-8-18(23)9-13(2)20(12)28-15(4)14(3)19-21(25-16(5)26-22(19)28)27-10-17(11-27)6-7-24/h8-9,17H,6,10-11H2,1-5H3
InChIKeyOVMYTXRQOYKZIA-UHFFFAOYSA-N
XLogP5.07
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Antalarmin
CID 177990
Cyclopropylmethyl-propyl-[2,5,6-trimethyl-7-(2,4,6-trimethyl-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-amine
CID 44375151
Antalarmin hydrochloride
CID 16078945
N,N,2,5,6-pentamethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 49824061
2-[1-[7-[2,6-Dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
CID 10438292
1-[7-(2-bromo-4-trifluoromethylphenyl)-2,5,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-4-yl]piperidine-3-carbonitrile
CID 10458359
1-[7-[2,6-Dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile
CID 10483135
7-[2,6-Dibromo-4-(trifluoromethyl)phenyl]-4-[4-(isocyanomethyl)piperidin-1-yl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
CID 60035510
2-[1-[7-[2,6-Dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile
CID 67103491
1-[7-[2-Bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane
CID 142914805
2-[1-[7-[2-Bromo-6-(methylidene-lambda3-bromanyl)-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile
CID 154547973
7-(4-Bromo-5-fluoro-2-methylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 116462783

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 11510438) is 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1nc(N2CC(CC#N)C2)c2c(C)c(C)n(-c3c(C)cc(Br)cc3C)c2n1.
What is the InChIKey of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is OVMYTXRQOYKZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5/c1-12-8-18(23)9-13(2)20(12)28-15(4)14(3)19-21(25-16(5)26-22(19)28)27-10-17(11-27)6-7-24/h8-9,17H,6,10-11H2,1-5H3.
What are the key properties of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 438.37 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 11510438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).