7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C22H28N8O — CID 59834690

IUPAC7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCN1CCN(c2cc(OCc3cc4cnc(C#N)nc4n3CC(C)(C)C)ncn2)CC1
InChIInChI=1S/C22H28N8O/c1-22(2,3)14-30-17(9-16-12-24-18(11-23)27-21(16)30)13-31-20-10-19(25-15-26-20)29-7-5-28(4)6-8-29/h9-10,12,15H,5-8,13-14H2,1-4H3
InChIKeyFLKKPSYZHBQYRS-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.47
Rot. Bonds5

About 7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 59834690) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID59834690
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCN1CCN(c2cc(OCc3cc4cnc(C#N)nc4n3CC(C)(C)C)ncn2)CC1
InChIInChI=1S/C22H28N8O/c1-22(2,3)14-30-17(9-16-12-24-18(11-23)27-21(16)30)13-31-20-10-19(25-15-26-20)29-7-5-28(4)6-8-29/h9-10,12,15H,5-8,13-14H2,1-4H3
InChIKeyFLKKPSYZHBQYRS-UHFFFAOYSA-N
XLogP2.47
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10155296
7-(2,2-dimethylpropyl)-6-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10272927
6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834611
6-[(8-acetyl-1,3-dioxo-2,8-diazaspiro[4.5]decan-2-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10433161
4-(2,2-dimethylpropyl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 174159201
7-ethyl-6-(iodomethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 142928982
4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 163345651
butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 158206784
tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 168910652
6-[[4-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 68926187
2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 66318068
6-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)pyrimidin-4-amine
CID 58940632

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 59834690) is 7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CN1CCN(c2cc(OCc3cc4cnc(C#N)nc4n3CC(C)(C)C)ncn2)CC1.
What is the InChIKey of 7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is FLKKPSYZHBQYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-22(2,3)14-30-17(9-16-12-24-18(11-23)27-21(16)30)13-31-20-10-19(25-15-26-20)29-7-5-28(4)6-8-29/h9-10,12,15H,5-8,13-14H2,1-4H3.
What are the key properties of 7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 420.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 59834690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).