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

C151H186F6N22O12 — CID 158124906

IUPAC4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1.CC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1.CC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1.CC(Nc1cc(C(=O)O)ccc1NC12CC3CC(CC(C3)C1)C2)c1cccnc1.CC(Nc1cc(C(=O)OC(C)(C)C)ccc1NC12CC3CC(CC(C3)C1)C2)c1cncnc1.O=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cccnc2)c1
InChIInChI=1S/C27H36N4O2.C26H31F3N4O2.C26H33FN4O2.C25H31FN4O2.C24H29N3O2.C23H26FN3O2/c1-17(22-14-28-16-29-15-22)30-24-10-21(25(32)33-26(2,3)4)5-6-23(24)31-27-11-18-7-19(12-27)9-20(8-18)13-27;1-15(2)35-24(34)19-3-4-21(33-25-9-16-5-17(10-25)7-18(6-16)11-25)22(8-19)32-23(26(27,28)29)20-12-30-14-31-13-20;1-25(2,3)33-24(32)19-4-5-21(22(9-19)30-23(27)20-13-28-15-29-14-20)31-26-10-16-6-17(11-26)8-18(7-16)12-26;1-15(2)32-24(31)19-3-4-21(22(8-19)29-23(26)20-12-27-14-28-13-20)30-25-9-16-5-17(10-25)7-18(6-16)11-25;1-15(20-3-2-6-25-14-20)26-22-10-19(23(28)29)4-5-21(22)27-24-11-16-7-17(12-24)9-18(8-16)13-24;24-21(18-2-1-5-25-13-18)26-20-9-17(22(28)29)3-4-19(20)27-23-10-14-6-15(11-23)8-16(7-14)12-23/h5-6,10,14-20,30-31H,7-9,11-13H2,1-4H3;3-4,8,12-18,23,32-33H,5-7,9-11H2,1-2H3;4-5,9,13-18,23,30-31H,6-8,10-12H2,1-3H3;3-4,8,12-18,23,29-30H,5-7,9-11H2,1-2H3;2-6,10,14-18,26-27H,7-9,11-13H2,1H3,(H,28,29);1-5,9,13-16,21,26-27H,6-8,10-12H2,(H,28,29)
InChIKeyFSAXBJDTPRHECQ-UHFFFAOYSA-N
MW2615.28 g/mol
LogP34.09
Rot. Bonds38

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

4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate (PubChem CID 158124906) has the molecular formula C151H186F6N22O12 and a molecular weight of 2615.28 g/mol. Its IUPAC name is 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate.

Molecular Properties

Compound Name4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
PubChem CID158124906
Molecular FormulaC151H186F6N22O12
Molecular Weight2615.28 g/mol
Exact Mass2613.45
IUPAC Name4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1.CC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1.CC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1.CC(Nc1cc(C(=O)O)ccc1NC12CC3CC(CC(C3)C1)C2)c1cccnc1.CC(Nc1cc(C(=O)OC(C)(C)C)ccc1NC12CC3CC(CC(C3)C1)C2)c1cncnc1.O=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cccnc2)c1
InChIInChI=1S/C27H36N4O2.C26H31F3N4O2.C26H33FN4O2.C25H31FN4O2.C24H29N3O2.C23H26FN3O2/c1-17(22-14-28-16-29-15-22)30-24-10-21(25(32)33-26(2,3)4)5-6-23(24)31-27-11-18-7-19(12-27)9-20(8-18)13-27;1-15(2)35-24(34)19-3-4-21(33-25-9-16-5-17(10-25)7-18(6-16)11-25)22(8-19)32-23(26(27,28)29)20-12-30-14-31-13-20;1-25(2,3)33-24(32)19-4-5-21(22(9-19)30-23(27)20-13-28-15-29-14-20)31-26-10-16-6-17(11-26)8-18(7-16)12-26;1-15(2)32-24(31)19-3-4-21(22(8-19)29-23(26)20-12-27-14-28-13-20)30-25-9-16-5-17(10-25)7-18(6-16)11-25;1-15(20-3-2-6-25-14-20)26-22-10-19(23(28)29)4-5-21(22)27-24-11-16-7-17(12-24)9-18(8-16)13-24;24-21(18-2-1-5-25-13-18)26-20-9-17(22(28)29)3-4-19(20)27-23-10-14-6-15(11-23)8-16(7-14)12-23/h5-6,10,14-20,30-31H,7-9,11-13H2,1-4H3;3-4,8,12-18,23,32-33H,5-7,9-11H2,1-2H3;4-5,9,13-18,23,30-31H,6-8,10-12H2,1-3H3;3-4,8,12-18,23,29-30H,5-7,9-11H2,1-2H3;2-6,10,14-18,26-27H,7-9,11-13H2,1H3,(H,28,29);1-5,9,13-16,21,26-27H,6-8,10-12H2,(H,28,29)
InChIKeyFSAXBJDTPRHECQ-UHFFFAOYSA-N
XLogP34.09
TPSA453.06 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds38
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002615.28
LogP ≤ 534.09
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)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-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The IUPAC name of 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate (CID 158124906) is 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate.
What is the SMILES notation for 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The canonical SMILES for 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1.CC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1.CC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1.CC(Nc1cc(C(=O)O)ccc1NC12CC3CC(CC(C3)C1)C2)c1cccnc1.CC(Nc1cc(C(=O)OC(C)(C)C)ccc1NC12CC3CC(CC(C3)C1)C2)c1cncnc1.O=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cccnc2)c1.
What is the InChIKey of 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The InChIKey is FSAXBJDTPRHECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2.C26H31F3N4O2.C26H33FN4O2.C25H31FN4O2.C24H29N3O2.C23H26FN3O2/c1-17(22-14-28-16-29-15-22)30-24-10-21(25(32)33-26(2,3)4)5-6-23(24)31-27-11-18-7-19(12-27)9-20(8-18)13-27;1-15(2)35-24(34)19-3-4-21(33-25-9-16-5-17(10-25)7-18(6-16)11-25)22(8-19)32-23(26(27,28)29)20-12-30-14-31-13-20;1-25(2,3)33-24(32)19-4-5-21(22(9-19)30-23(27)20-13-28-15-29-14-20)31-26-10-16-6-17(11-26)8-18(7-16)12-26;1-15(2)32-24(31)19-3-4-21(22(8-19)29-23(26)20-12-27-14-28-13-20)30-25-9-16-5-17(10-25)7-18(6-16)11-25;1-15(20-3-2-6-25-14-20)26-22-10-19(23(28)29)4-5-21(22)27-24-11-16-7-17(12-24)9-18(8-16)13-24;24-21(18-2-1-5-25-13-18)26-20-9-17(22(28)29)3-4-19(20)27-23-10-14-6-15(11-23)8-16(7-14)12-23/h5-6,10,14-20,30-31H,7-9,11-13H2,1-4H3;3-4,8,12-18,23,32-33H,5-7,9-11H2,1-2H3;4-5,9,13-18,23,30-31H,6-8,10-12H2,1-3H3;3-4,8,12-18,23,29-30H,5-7,9-11H2,1-2H3;2-6,10,14-18,26-27H,7-9,11-13H2,1H3,(H,28,29);1-5,9,13-16,21,26-27H,6-8,10-12H2,(H,28,29).
What are the key properties of 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate has a molecular weight of 2615.28 g/mol, XLogP of 34.09, 38 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate is sourced from PubChem (CID 158124906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).