4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide

C56H78F6IN14O7- — CID 157223782

IUPAC4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide
SMILESCCC(=O)N[C@@H]1CCCCC1Nc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.CCC(=O)O.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N[C@@H]2CCCC[C@H]2N)n1.[I-]
InChIInChI=1S/C28H38F3N7O3.C25H34F3N7O2.C3H6O2.HI/c1-4-24(39)34-20-7-5-6-8-21(20)35-25-19(28(29,30)31)16-32-27(37-25)36-22-10-9-17(15-23(22)41-3)26(40)33-18-11-13-38(2)14-12-18;1-35-11-9-16(10-12-35)31-23(36)15-7-8-20(21(13-15)37-2)33-24-30-14-17(25(26,27)28)22(34-24)32-19-6-4-3-5-18(19)29;1-2-3(4)5;/h9-10,15-16,18,20-21H,4-8,11-14H2,1-3H3,(H,33,40)(H,34,39)(H2,32,35,36,37);7-8,13-14,16,18-19H,3-6,9-12,29H2,1-2H3,(H,31,36)(H2,30,32,33,34);2H2,1H3,(H,4,5);1H/p-1/t20-,21?;18-,19-;;/m11../s1
InChIKeyZEILLGPNNSFMAI-FBLVHTIRSA-M
MW1300.22 g/mol
LogP5.56
Rot. Bonds17

About 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide

4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide (PubChem CID 157223782) has the molecular formula C56H78F6IN14O7- and a molecular weight of 1300.22 g/mol. Its IUPAC name is 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide.

Molecular Properties

Compound Name4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide
PubChem CID157223782
Molecular FormulaC56H78F6IN14O7-
Molecular Weight1300.22 g/mol
Exact Mass1299.51
IUPAC Name4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide
SMILESCCC(=O)N[C@@H]1CCCCC1Nc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.CCC(=O)O.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N[C@@H]2CCCC[C@H]2N)n1.[I-]
InChIInChI=1S/C28H38F3N7O3.C25H34F3N7O2.C3H6O2.HI/c1-4-24(39)34-20-7-5-6-8-21(20)35-25-19(28(29,30)31)16-32-27(37-25)36-22-10-9-17(15-23(22)41-3)26(40)33-18-11-13-38(2)14-12-18;1-35-11-9-16(10-12-35)31-23(36)15-7-8-20(21(13-15)37-2)33-24-30-14-17(25(26,27)28)22(34-24)32-19-6-4-3-5-18(19)29;1-2-3(4)5;/h9-10,15-16,18,20-21H,4-8,11-14H2,1-3H3,(H,33,40)(H,34,39)(H2,32,35,36,37);7-8,13-14,16,18-19H,3-6,9-12,29H2,1-2H3,(H,31,36)(H2,30,32,33,34);2H2,1H3,(H,4,5);1H/p-1/t20-,21?;18-,19-;;/m11../s1
InChIKeyZEILLGPNNSFMAI-FBLVHTIRSA-M
XLogP5.56
TPSA275.24 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001300.22
LogP ≤ 55.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide?
The IUPAC name of 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide (CID 157223782) is 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide.
What is the SMILES notation for 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide?
The canonical SMILES for 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide is CCC(=O)N[C@@H]1CCCCC1Nc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.CCC(=O)O.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N[C@@H]2CCCC[C@H]2N)n1.[I-].
What is the InChIKey of 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide?
The InChIKey is ZEILLGPNNSFMAI-FBLVHTIRSA-M. The full InChI is InChI=1S/C28H38F3N7O3.C25H34F3N7O2.C3H6O2.HI/c1-4-24(39)34-20-7-5-6-8-21(20)35-25-19(28(29,30)31)16-32-27(37-25)36-22-10-9-17(15-23(22)41-3)26(40)33-18-11-13-38(2)14-12-18;1-35-11-9-16(10-12-35)31-23(36)15-7-8-20(21(13-15)37-2)33-24-30-14-17(25(26,27)28)22(34-24)32-19-6-4-3-5-18(19)29;1-2-3(4)5;/h9-10,15-16,18,20-21H,4-8,11-14H2,1-3H3,(H,33,40)(H,34,39)(H2,32,35,36,37);7-8,13-14,16,18-19H,3-6,9-12,29H2,1-2H3,(H,31,36)(H2,30,32,33,34);2H2,1H3,(H,4,5);1H/p-1/t20-,21?;18-,19-;;/m11../s1.
What are the key properties of 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide?
4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide has a molecular weight of 1300.22 g/mol, XLogP of 5.56, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide is sourced from PubChem (CID 157223782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).