N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C82H88N14O13S2 — CID 167560049

IUPACN-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C41H43N7O6S.C25H28N2O6.C16H17N5OS/c1-26-44-35(46-38-43-23-34(55-38)27-12-6-5-7-13-27)22-36(45-26)52-21-18-42-37(49)33-24-47(19-20-48(33)40(51)54-41(2,3)4)39(50)53-25-32-30-16-10-8-14-28(30)29-15-9-11-17-31(29)32;1-25(2,3)33-24(31)27-13-12-26(14-21(27)22(28)29)23(30)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;1-11-19-14(9-15(20-11)22-8-7-17)21-16-18-10-13(23-16)12-5-3-2-4-6-12/h5-17,22-23,32-33H,18-21,24-25H2,1-4H3,(H,42,49)(H,43,44,45,46);4-11,20-21H,12-15H2,1-3H3,(H,28,29);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21)/t33-;21-;/m00./s1
InChIKeyDNKVTWBRKUFZAO-SJTQGJNPSA-N
MW1541.82 g/mol
LogP13.95
Rot. Bonds19

About N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 167560049) has the molecular formula C82H88N14O13S2 and a molecular weight of 1541.82 g/mol. Its IUPAC name is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound NameN-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID167560049
Molecular FormulaC82H88N14O13S2
Molecular Weight1541.82 g/mol
Exact Mass1540.61
IUPAC NameN-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C41H43N7O6S.C25H28N2O6.C16H17N5OS/c1-26-44-35(46-38-43-23-34(55-38)27-12-6-5-7-13-27)22-36(45-26)52-21-18-42-37(49)33-24-47(19-20-48(33)40(51)54-41(2,3)4)39(50)53-25-32-30-16-10-8-14-28(30)29-15-9-11-17-31(29)32;1-25(2,3)33-24(31)27-13-12-26(14-21(27)22(28)29)23(30)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;1-11-19-14(9-15(20-11)22-8-7-17)21-16-18-10-13(23-16)12-5-3-2-4-6-12/h5-17,22-23,32-33H,18-21,24-25H2,1-4H3,(H,42,49)(H,43,44,45,46);4-11,20-21H,12-15H2,1-3H3,(H,28,29);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21)/t33-;21-;/m00./s1
InChIKeyDNKVTWBRKUFZAO-SJTQGJNPSA-N
XLogP13.95
TPSA330.44 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.82
LogP ≤ 513.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
CID 155589644
tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 167613404
tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 155589665
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
ethyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate
CID 167387131
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 45073932
(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98041208

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 167560049) is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is DNKVTWBRKUFZAO-SJTQGJNPSA-N. The full InChI is InChI=1S/C41H43N7O6S.C25H28N2O6.C16H17N5OS/c1-26-44-35(46-38-43-23-34(55-38)27-12-6-5-7-13-27)22-36(45-26)52-21-18-42-37(49)33-24-47(19-20-48(33)40(51)54-41(2,3)4)39(50)53-25-32-30-16-10-8-14-28(30)29-15-9-11-17-31(29)32;1-25(2,3)33-24(31)27-13-12-26(14-21(27)22(28)29)23(30)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;1-11-19-14(9-15(20-11)22-8-7-17)21-16-18-10-13(23-16)12-5-3-2-4-6-12/h5-17,22-23,32-33H,18-21,24-25H2,1-4H3,(H,42,49)(H,43,44,45,46);4-11,20-21H,12-15H2,1-3H3,(H,28,29);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21)/t33-;21-;/m00./s1.
What are the key properties of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 1541.82 g/mol, XLogP of 13.95, 19 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 167560049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).