N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid

C52H66N12O11S2 — CID 167642074

IUPACN-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H32N6O5S.C16H17N5OS.C10H17NO5/c1-17-29-21(31-24-28-15-20(38-24)18-8-6-5-7-9-18)14-22(30-17)36-12-10-27-23(33)19-16-35-13-11-32(19)25(34)37-26(2,3)4;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;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,27,33)(H,28,29,30,31);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);7H,4-6H2,1-3H3,(H,12,13)/t19-;;7-/m0.0/s1
InChIKeyPHPLWKHIKLRICM-KDKBDXHESA-N
MW1099.31 g/mol
LogP7.48
Rot. Bonds15

About N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid (PubChem CID 167642074) has the molecular formula C52H66N12O11S2 and a molecular weight of 1099.31 g/mol. Its IUPAC name is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound NameN-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
PubChem CID167642074
Molecular FormulaC52H66N12O11S2
Molecular Weight1099.31 g/mol
Exact Mass1098.44
IUPAC NameN-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H32N6O5S.C16H17N5OS.C10H17NO5/c1-17-29-21(31-24-28-15-20(38-24)18-8-6-5-7-9-18)14-22(30-17)36-12-10-27-23(33)19-16-35-13-11-32(19)25(34)37-26(2,3)4;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;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,27,33)(H,28,29,30,31);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);7H,4-6H2,1-3H3,(H,12,13)/t19-;;7-/m0.0/s1
InChIKeyPHPLWKHIKLRICM-KDKBDXHESA-N
XLogP7.48
TPSA289.82 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.31
LogP ≤ 57.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
CID 155589615
N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide
CID 155589624
tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate
CID 155589630
(2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
CID 155589638
(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
CID 155589644
(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide
CID 155589654
(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide
CID 155589664
tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate
CID 155589740
(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide
CID 155589741
tert-butyl (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
CID 155589746
N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide
CID 155589764
2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
CID 155589781

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
The IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid (CID 167642074) is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2COCCN2C(=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;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
The InChIKey is PHPLWKHIKLRICM-KDKBDXHESA-N. The full InChI is InChI=1S/C26H32N6O5S.C16H17N5OS.C10H17NO5/c1-17-29-21(31-24-28-15-20(38-24)18-8-6-5-7-9-18)14-22(30-17)36-12-10-27-23(33)19-16-35-13-11-32(19)25(34)37-26(2,3)4;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;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,27,33)(H,28,29,30,31);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);7H,4-6H2,1-3H3,(H,12,13)/t19-;;7-/m0.0/s1.
What are the key properties of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid has a molecular weight of 1099.31 g/mol, XLogP of 7.48, 15 rotatable bonds, 5 hydrogen bond donors, and 21 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;tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 167642074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).