tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole

C43H54ClN11O4S2 — CID 167544391

IUPACtert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole
SMILESCC(C)(C)OC(=O)NCCN.Cc1nc(CCCNC(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1
InChIInChI=1S/C22H27N5O2S.C14H11ClN4S.C7H16N2O2/c1-15-26-17(6-5-9-24-21(28)29-22(2,3)4)12-18(27-15)13-20-25-14-19(30-20)16-7-10-23-11-8-16;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-7(2,3)11-6(10)9-5-4-8/h7-8,10-12,14H,5-6,9,13H2,1-4H3,(H,24,28);2-6,8H,7H2,1H3;4-5,8H2,1-3H3,(H,9,10)
InChIKeyBPGIHFDHUIZSGO-UHFFFAOYSA-N
MW888.56 g/mol
LogP8.37
Rot. Bonds12

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole (PubChem CID 167544391) has the molecular formula C43H54ClN11O4S2 and a molecular weight of 888.56 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole
PubChem CID167544391
Molecular FormulaC43H54ClN11O4S2
Molecular Weight888.56 g/mol
Exact Mass887.35
IUPAC Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole
SMILESCC(C)(C)OC(=O)NCCN.Cc1nc(CCCNC(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1
InChIInChI=1S/C22H27N5O2S.C14H11ClN4S.C7H16N2O2/c1-15-26-17(6-5-9-24-21(28)29-22(2,3)4)12-18(27-15)13-20-25-14-19(30-20)16-7-10-23-11-8-16;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-7(2,3)11-6(10)9-5-4-8/h7-8,10-12,14H,5-6,9,13H2,1-4H3,(H,24,28);2-6,8H,7H2,1H3;4-5,8H2,1-3H3,(H,9,10)
InChIKeyBPGIHFDHUIZSGO-UHFFFAOYSA-N
XLogP8.37
TPSA205.80 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.56
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(6-chloro-4-methyl-3-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;tributyl(1,3-thiazol-5-yl)stannane
CID 157134679
Tert-butyl 4-[[4-(2-chlorophenyl)-6-[2-(propylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 58688482
tert-butyl N-[5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58688510
Tert-butyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 58688685
Tert-butyl 4-[4-(4-methylpiperazin-1-yl)-6-[[5-(2-methyl-4-pyridinyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 59145045
Ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate
CID 59177718
tert-butyl N-[[2-[2-[[1-(3-chloro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-1,3-thiazol-5-yl]methyl]carbamate
CID 68232428
tert-butyl N-[[2-[4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-4-pyridinyl]methyl]carbamate
CID 68808783
Tert-butyl 4-[4-(3-chlorophenyl)-5-[2-(cyclopentylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 69578449
Tert-butyl 4-[4-(3-chlorophenyl)-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 69580081
tert-butyl 4-[4-(3-chlorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 69580518
Tert-butyl 4-[4-(3-chlorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 77688333

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole?
The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole (CID 167544391) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole?
The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole is CC(C)(C)OC(=O)NCCN.Cc1nc(CCCNC(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1.
What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole?
The InChIKey is BPGIHFDHUIZSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S.C14H11ClN4S.C7H16N2O2/c1-15-26-17(6-5-9-24-21(28)29-22(2,3)4)12-18(27-15)13-20-25-14-19(30-20)16-7-10-23-11-8-16;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-7(2,3)11-6(10)9-5-4-8/h7-8,10-12,14H,5-6,9,13H2,1-4H3,(H,24,28);2-6,8H,7H2,1H3;4-5,8H2,1-3H3,(H,9,10).
What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole?
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole has a molecular weight of 888.56 g/mol, XLogP of 8.37, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole is sourced from PubChem (CID 167544391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).