4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide

C22H29FN6O3 — CID 177338710

IUPAC4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc(N(C)C)c(N(C=O)C2CCC(C)(O)CC2)n1
InChIInChI=1S/C22H29FN6O3/c1-13-9-15(19(24)31)16(23)10-17(13)26-21-25-11-18(28(3)4)20(27-21)29(12-30)14-5-7-22(2,32)8-6-14/h9-12,14,32H,5-8H2,1-4H3,(H2,24,31)(H,25,26,27)
InChIKeyUTXIIQNAEYSUTC-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.49
Rot. Bonds7

About 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide

4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide (PubChem CID 177338710) has the molecular formula C22H29FN6O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
PubChem CID177338710
Molecular FormulaC22H29FN6O3
Molecular Weight444.51 g/mol
Exact Mass444.23
IUPAC Name4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc(N(C)C)c(N(C=O)C2CCC(C)(O)CC2)n1
InChIInChI=1S/C22H29FN6O3/c1-13-9-15(19(24)31)16(23)10-17(13)26-21-25-11-18(28(3)4)20(27-21)29(12-30)14-5-7-22(2,32)8-6-14/h9-12,14,32H,5-8H2,1-4H3,(H2,24,31)(H,25,26,27)
InChIKeyUTXIIQNAEYSUTC-UHFFFAOYSA-N
XLogP2.49
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide with MolForge

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Related Compounds

2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide
CID 177344187
CID 178120173
CID 178120173
4-[[5-(dimethylamino)-4-methylpyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 178120166
4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 177344203
cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
CID 178015286
4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide
CID 177344173
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
2-fluoro-4-[[9-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-7-methyl-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 166802523
2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide
CID 177338735
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700
4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The IUPAC name of 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide (CID 177338710) is 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide is Cc1cc(C(N)=O)c(F)cc1Nc1ncc(N(C)C)c(N(C=O)C2CCC(C)(O)CC2)n1.
What is the InChIKey of 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The InChIKey is UTXIIQNAEYSUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O3/c1-13-9-15(19(24)31)16(23)10-17(13)26-21-25-11-18(28(3)4)20(27-21)29(12-30)14-5-7-22(2,32)8-6-14/h9-12,14,32H,5-8H2,1-4H3,(H2,24,31)(H,25,26,27).
What are the key properties of 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide?
4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide has a molecular weight of 444.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 177338710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).