N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide

C22H26N6O3S — CID 69078926

IUPACN-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCS(=O)(=O)C4)cc3)n2)n1C(C)C
InChIInChI=1S/C22H26N6O3S/c1-14(2)28-15(3)24-12-20(28)19-8-10-23-22(27-19)26-17-6-4-16(5-7-17)21(29)25-18-9-11-32(30,31)13-18/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H,25,29)(H,23,26,27)
InChIKeyIJKIGYIFWWIRMK-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.89
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide

N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 69078926) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID69078926
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCS(=O)(=O)C4)cc3)n2)n1C(C)C
InChIInChI=1S/C22H26N6O3S/c1-14(2)28-15(3)24-12-20(28)19-8-10-23-22(27-19)26-17-6-4-16(5-7-17)21(29)25-18-9-11-32(30,31)13-18/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H,25,29)(H,23,26,27)
InChIKeyIJKIGYIFWWIRMK-UHFFFAOYSA-N
XLogP2.89
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563066
N-(1-methylpiperidin-4-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563117
(3-hydroxypyrrolidin-1-yl)-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037233
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075
[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 154486131
[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
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037100
lithium 5-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 68974264
4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-propylsulfonylphenyl)pyrimidin-2-amine
CID 44588964
4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68556119
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309228

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide (CID 69078926) is N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCS(=O)(=O)C4)cc3)n2)n1C(C)C.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is IJKIGYIFWWIRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-14(2)28-15(3)24-12-20(28)19-8-10-23-22(27-19)26-17-6-4-16(5-7-17)21(29)25-18-9-11-32(30,31)13-18/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H,25,29)(H,23,26,27).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 454.56 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 69078926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).