tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol

C73H99FN18O14 — CID 167668094

IUPACtert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)C[C@@H]1CO.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)C[C@@H]1CO.CC(C)(C)OC(=O)N1CCNC[C@@H]1CO.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN[C@@H](CO)C5)cc4)n3)n2)n1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C25H27N9O.C16H23N3O5.C16H25N3O3.C10H20N2O3.C6H4FNO2/c1-17-3-2-4-21(29-17)24-27-11-9-22(32-24)31-23-10-12-28-25(33-23)30-18-5-7-20(8-6-18)34-14-13-26-19(15-34)16-35;1-16(2,3)24-15(21)18-9-8-17(10-14(18)11-20)12-4-6-13(7-5-12)19(22)23;1-16(2,3)22-15(21)19-9-8-18(10-14(19)11-20)13-6-4-12(17)5-7-13;1-10(2,3)15-9(14)12-5-4-11-6-8(12)7-13;7-5-1-3-6(4-2-5)8(9)10/h2-12,19,26,35H,13-16H2,1H3,(H2,27,28,30,31,32,33);4-7,14,20H,8-11H2,1-3H3;4-7,14,20H,8-11,17H2,1-3H3;8,11,13H,4-7H2,1-3H3;1-4H/t19-;2*14-;8-;/m1111./s1
InChIKeySXUSQJWYUQMABC-SVQGSOFHSA-N
MW1471.70 g/mol
LogP8.52
Rot. Bonds14

About tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol

tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol (PubChem CID 167668094) has the molecular formula C73H99FN18O14 and a molecular weight of 1471.70 g/mol. Its IUPAC name is tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol.

Molecular Properties

Compound Nametert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol
PubChem CID167668094
Molecular FormulaC73H99FN18O14
Molecular Weight1471.70 g/mol
Exact Mass1470.76
IUPAC Nametert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)C[C@@H]1CO.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)C[C@@H]1CO.CC(C)(C)OC(=O)N1CCNC[C@@H]1CO.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN[C@@H](CO)C5)cc4)n3)n2)n1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C25H27N9O.C16H23N3O5.C16H25N3O3.C10H20N2O3.C6H4FNO2/c1-17-3-2-4-21(29-17)24-27-11-9-22(32-24)31-23-10-12-28-25(33-23)30-18-5-7-20(8-6-18)34-14-13-26-19(15-34)16-35;1-16(2,3)24-15(21)18-9-8-17(10-14(18)11-20)12-4-6-13(7-5-12)19(22)23;1-16(2,3)22-15(21)19-9-8-18(10-14(19)11-20)13-6-4-12(17)5-7-13;1-10(2,3)15-9(14)12-5-4-11-6-8(12)7-13;7-5-1-3-6(4-2-5)8(9)10/h2-12,19,26,35H,13-16H2,1H3,(H2,27,28,30,31,32,33);4-7,14,20H,8-11H2,1-3H3;4-7,14,20H,8-11,17H2,1-3H3;8,11,13H,4-7H2,1-3H3;1-4H/t19-;2*14-;8-;/m1111./s1
InChIKeySXUSQJWYUQMABC-SVQGSOFHSA-N
XLogP8.52
TPSA404.13 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001471.70
LogP ≤ 58.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol with MolForge

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Related Compounds

tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
CID 167644916
2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035557
methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate
CID 166035589
2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde
CID 166783733
2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035574
piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 166035833
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate
CID 166035551
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide
CID 166035903
2-N-[4-(4-aminopiperidin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035888
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine
CID 166035624

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol?
The IUPAC name of tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol (CID 167668094) is tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol.
What is the SMILES notation for tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol?
The canonical SMILES for tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol is CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)C[C@@H]1CO.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)C[C@@H]1CO.CC(C)(C)OC(=O)N1CCNC[C@@H]1CO.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN[C@@H](CO)C5)cc4)n3)n2)n1.O=[N+]([O-])c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol?
The InChIKey is SXUSQJWYUQMABC-SVQGSOFHSA-N. The full InChI is InChI=1S/C25H27N9O.C16H23N3O5.C16H25N3O3.C10H20N2O3.C6H4FNO2/c1-17-3-2-4-21(29-17)24-27-11-9-22(32-24)31-23-10-12-28-25(33-23)30-18-5-7-20(8-6-18)34-14-13-26-19(15-34)16-35;1-16(2,3)24-15(21)18-9-8-17(10-14(18)11-20)12-4-6-13(7-5-12)19(22)23;1-16(2,3)22-15(21)19-9-8-18(10-14(19)11-20)13-6-4-12(17)5-7-13;1-10(2,3)15-9(14)12-5-4-11-6-8(12)7-13;7-5-1-3-6(4-2-5)8(9)10/h2-12,19,26,35H,13-16H2,1H3,(H2,27,28,30,31,32,33);4-7,14,20H,8-11H2,1-3H3;4-7,14,20H,8-11,17H2,1-3H3;8,11,13H,4-7H2,1-3H3;1-4H/t19-;2*14-;8-;/m1111./s1.
What are the key properties of tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol?
tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol has a molecular weight of 1471.70 g/mol, XLogP of 8.52, 14 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol is sourced from PubChem (CID 167668094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).