5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile

C25H30N8O2 — CID 67037565

IUPAC5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile
SMILESCOCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)c(C#N)c3)n2)n1C(C)C
InChIInChI=1S/C25H30N8O2/c1-17(2)33-22(15-28-23(33)16-35-4)21-7-8-27-25(30-21)29-19-5-6-20(18(13-19)14-26)24(34)32-11-9-31(3)10-12-32/h5-8,13,15,17H,9-12,16H2,1-4H3,(H,27,29,30)
InChIKeyUJVVSALPGTZBRU-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.07
Rot. Bonds7

About 5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile

5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile (PubChem CID 67037565) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile
PubChem CID67037565
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile
SMILESCOCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)c(C#N)c3)n2)n1C(C)C
InChIInChI=1S/C25H30N8O2/c1-17(2)33-22(15-28-23(33)16-35-4)21-7-8-27-25(30-21)29-19-5-6-20(18(13-19)14-26)24(34)32-11-9-31(3)10-12-32/h5-8,13,15,17H,9-12,16H2,1-4H3,(H,27,29,30)
InChIKeyUJVVSALPGTZBRU-UHFFFAOYSA-N
XLogP3.07
TPSA112.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037223
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037100
[4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037350
[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 67037243
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
N-(1-methylpiperidin-4-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563117
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037204
(3-hydroxypyrrolidin-1-yl)-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037233
[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 67037234
[4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 16665954
[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71235860
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone
CID 59468421

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile (CID 67037565) is 5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile is COCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)c(C#N)c3)n2)n1C(C)C.
What is the InChIKey of 5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile?
The InChIKey is UJVVSALPGTZBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-17(2)33-22(15-28-23(33)16-35-4)21-7-8-27-25(30-21)29-19-5-6-20(18(13-19)14-26)24(34)32-11-9-31(3)10-12-32/h5-8,13,15,17H,9-12,16H2,1-4H3,(H,27,29,30).
What are the key properties of 5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile?
5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile has a molecular weight of 474.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 67037565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).