4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate

C125H152F6N18O10 — CID 162007445

IUPAC4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1.O=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cccnc2)C(F)(F)F)c1.[2H]C(Nc1cc(C(=O)O)ccc1NC12CC3CC(CC(C3)C1)C2)c1cccnc1.[2H]C(Nc1cc(C(=O)OC(C)(C)C)ccc1NC12CC3CC(CC(C3)C1)C2)c1cncnc1.[2H]C(Nc1cc(C(=O)OC(C)C)ccc1NC12CC3CC(CC(C3)C1)C2)c1cncnc1
InChIInChI=1S/C27H33F3N4O2.C26H34N4O2.C25H32N4O2.C24H26F3N3O2.C23H27N3O2/c1-25(2,3)36-24(35)19-4-5-21(34-26-10-16-6-17(11-26)8-18(7-16)12-26)22(9-19)33-23(27(28,29)30)20-13-31-15-32-14-20;1-25(2,3)32-24(31)21-4-5-22(23(9-21)29-15-20-13-27-16-28-14-20)30-26-10-17-6-18(11-26)8-19(7-17)12-26;1-16(2)31-24(30)21-3-4-22(23(8-21)28-14-20-12-26-15-27-13-20)29-25-9-17-5-18(10-25)7-19(6-17)11-25;25-24(26,27)21(18-2-1-5-28-13-18)29-20-9-17(22(31)32)3-4-19(20)30-23-10-14-6-15(11-23)8-16(7-14)12-23;27-22(28)19-3-4-20(21(9-19)25-14-15-2-1-5-24-13-15)26-23-10-16-6-17(11-23)8-18(7-16)12-23/h4-5,9,13-18,23,33-34H,6-8,10-12H2,1-3H3;4-5,9,13-14,16-19,29-30H,6-8,10-12,15H2,1-3H3;3-4,8,12-13,15-19,28-29H,5-7,9-11,14H2,1-2H3;1-5,9,13-16,21,29-30H,6-8,10-12H2,(H,31,32);1-5,9,13,16-18,25-26H,6-8,10-12,14H2,(H,27,28)/i;15D;14D;;14D
InChIKeyYTAHFRJEIFCUQM-BUQNIRFZSA-N
MW2183.71 g/mol
LogP27.64
Rot. Bonds31

About 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate

4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate (PubChem CID 162007445) has the molecular formula C125H152F6N18O10 and a molecular weight of 2183.71 g/mol. Its IUPAC name is 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate.

Molecular Properties

Compound Name4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate
PubChem CID162007445
Molecular FormulaC125H152F6N18O10
Molecular Weight2183.71 g/mol
Exact Mass2182.20
IUPAC Name4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1.O=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cccnc2)C(F)(F)F)c1.[2H]C(Nc1cc(C(=O)O)ccc1NC12CC3CC(CC(C3)C1)C2)c1cccnc1.[2H]C(Nc1cc(C(=O)OC(C)(C)C)ccc1NC12CC3CC(CC(C3)C1)C2)c1cncnc1.[2H]C(Nc1cc(C(=O)OC(C)C)ccc1NC12CC3CC(CC(C3)C1)C2)c1cncnc1
InChIInChI=1S/C27H33F3N4O2.C26H34N4O2.C25H32N4O2.C24H26F3N3O2.C23H27N3O2/c1-25(2,3)36-24(35)19-4-5-21(34-26-10-16-6-17(11-26)8-18(7-16)12-26)22(9-19)33-23(27(28,29)30)20-13-31-15-32-14-20;1-25(2,3)32-24(31)21-4-5-22(23(9-21)29-15-20-13-27-16-28-14-20)30-26-10-17-6-18(11-26)8-19(7-17)12-26;1-16(2)31-24(30)21-3-4-22(23(8-21)28-14-20-12-26-15-27-13-20)29-25-9-17-5-18(10-25)7-19(6-17)11-25;25-24(26,27)21(18-2-1-5-28-13-18)29-20-9-17(22(31)32)3-4-19(20)30-23-10-14-6-15(11-23)8-16(7-14)12-23;27-22(28)19-3-4-20(21(9-19)25-14-15-2-1-5-24-13-15)26-23-10-16-6-17(11-23)8-18(7-16)12-23/h4-5,9,13-18,23,33-34H,6-8,10-12H2,1-3H3;4-5,9,13-14,16-19,29-30H,6-8,10-12,15H2,1-3H3;3-4,8,12-13,15-19,28-29H,5-7,9-11,14H2,1-2H3;1-5,9,13-16,21,29-30H,6-8,10-12H2,(H,31,32);1-5,9,13,16-18,25-26H,6-8,10-12,14H2,(H,27,28)/i;15D;14D;;14D
InChIKeyYTAHFRJEIFCUQM-BUQNIRFZSA-N
XLogP27.64
TPSA376.92 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002183.71
LogP ≤ 527.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-tert-Butyl 4-(adamantan-1-ylamino)-3-((pyrimidin-5-ylmethylene)amino)benzoate
CID 91801200
Ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 71767964
Tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate
CID 118143902
Propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
CID 118145529
4-(1-Adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid
CID 118145530
Propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate
CID 118145589
Tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate
CID 118145590
Tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
CID 118145632
3-[4-[6-[3-[6-Methoxycarbonyl-3-[4-[3-(trifluoromethyl)pyridin-2-yl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)pyridin-2-yl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 134171311
Propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
CID 144857617
4-(1-adamantylamino)-3-[[(1R)-2,2,2-trifluoro-1-pyrimidin-5-ylethyl]amino]benzoic acid
CID 156157949
propan-2-yl 4-(1-adamantylamino)-3-[[(1R)-2,2,2-trifluoro-1-pyrimidin-5-ylethyl]amino]benzoate
CID 156157950

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate?
The IUPAC name of 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate (CID 162007445) is 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate.
What is the SMILES notation for 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate?
The canonical SMILES for 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1.O=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cccnc2)C(F)(F)F)c1.[2H]C(Nc1cc(C(=O)O)ccc1NC12CC3CC(CC(C3)C1)C2)c1cccnc1.[2H]C(Nc1cc(C(=O)OC(C)(C)C)ccc1NC12CC3CC(CC(C3)C1)C2)c1cncnc1.[2H]C(Nc1cc(C(=O)OC(C)C)ccc1NC12CC3CC(CC(C3)C1)C2)c1cncnc1.
What is the InChIKey of 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate?
The InChIKey is YTAHFRJEIFCUQM-BUQNIRFZSA-N. The full InChI is InChI=1S/C27H33F3N4O2.C26H34N4O2.C25H32N4O2.C24H26F3N3O2.C23H27N3O2/c1-25(2,3)36-24(35)19-4-5-21(34-26-10-16-6-17(11-26)8-18(7-16)12-26)22(9-19)33-23(27(28,29)30)20-13-31-15-32-14-20;1-25(2,3)32-24(31)21-4-5-22(23(9-21)29-15-20-13-27-16-28-14-20)30-26-10-17-6-18(11-26)8-19(7-17)12-26;1-16(2)31-24(30)21-3-4-22(23(8-21)28-14-20-12-26-15-27-13-20)29-25-9-17-5-18(10-25)7-19(6-17)11-25;25-24(26,27)21(18-2-1-5-28-13-18)29-20-9-17(22(31)32)3-4-19(20)30-23-10-14-6-15(11-23)8-16(7-14)12-23;27-22(28)19-3-4-20(21(9-19)25-14-15-2-1-5-24-13-15)26-23-10-16-6-17(11-23)8-18(7-16)12-23/h4-5,9,13-18,23,33-34H,6-8,10-12H2,1-3H3;4-5,9,13-14,16-19,29-30H,6-8,10-12,15H2,1-3H3;3-4,8,12-13,15-19,28-29H,5-7,9-11,14H2,1-2H3;1-5,9,13-16,21,29-30H,6-8,10-12H2,(H,31,32);1-5,9,13,16-18,25-26H,6-8,10-12,14H2,(H,27,28)/i;15D;14D;;14D.
What are the key properties of 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate?
4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate has a molecular weight of 2183.71 g/mol, XLogP of 27.64, 31 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate is sourced from PubChem (CID 162007445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).