N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride

C49H76ClN11O9S2 — CID 167534024

IUPACN-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride
SMILESCCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCN)n1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C25H37N5O4S.C15H21N5OS.C9H17NO4.ClH/c1-7-20-27-21(29-23-26-15-19(35-23)17-10-8-11-17)14-22(28-20)33-13-9-12-18(31)16(2)30(6)24(32)34-25(3,4)5;1-2-12-18-13(8-14(19-12)21-7-6-16)20-15-17-9-11(22-15)10-4-3-5-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h14-17H,7-13H2,1-6H3,(H,26,27,28,29);8-10H,2-7,16H2,1H3,(H,17,18,19,20);6H,1-5H3,(H,11,12);1H/t16-;;6-;/m0.0./s1
InChIKeyCAPNNHWYBHCHBI-NWOQXUGSSA-N
MW1062.80 g/mol
LogP10.08
Rot. Bonds20

About N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride

N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride (PubChem CID 167534024) has the molecular formula C49H76ClN11O9S2 and a molecular weight of 1062.80 g/mol. Its IUPAC name is N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound NameN-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride
PubChem CID167534024
Molecular FormulaC49H76ClN11O9S2
Molecular Weight1062.80 g/mol
Exact Mass1061.50
IUPAC NameN-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride
SMILESCCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCN)n1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C25H37N5O4S.C15H21N5OS.C9H17NO4.ClH/c1-7-20-27-21(29-23-26-15-19(35-23)17-10-8-11-17)14-22(28-20)33-13-9-12-18(31)16(2)30(6)24(32)34-25(3,4)5;1-2-12-18-13(8-14(19-12)21-7-6-16)20-15-17-9-11(22-15)10-4-3-5-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h14-17H,7-13H2,1-6H3,(H,26,27,28,29);8-10H,2-7,16H2,1H3,(H,17,18,19,20);6H,1-5H3,(H,11,12);1H/t16-;;6-;/m0.0./s1
InChIKeyCAPNNHWYBHCHBI-NWOQXUGSSA-N
XLogP10.08
TPSA259.33 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.80
LogP ≤ 510.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride with MolForge

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Related Compounds

N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;hydrochloride
CID 167556796
N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167565533
tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride
CID 167572655
tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride
CID 167651342
(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride
CID 167669897
Tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine
CID 167694172
tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate
CID 167534025

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride?
The IUPAC name of N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride (CID 167534024) is N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride is CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCN)n1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride?
The InChIKey is CAPNNHWYBHCHBI-NWOQXUGSSA-N. The full InChI is InChI=1S/C25H37N5O4S.C15H21N5OS.C9H17NO4.ClH/c1-7-20-27-21(29-23-26-15-19(35-23)17-10-8-11-17)14-22(28-20)33-13-9-12-18(31)16(2)30(6)24(32)34-25(3,4)5;1-2-12-18-13(8-14(19-12)21-7-6-16)20-15-17-9-11(22-15)10-4-3-5-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h14-17H,7-13H2,1-6H3,(H,26,27,28,29);8-10H,2-7,16H2,1H3,(H,17,18,19,20);6H,1-5H3,(H,11,12);1H/t16-;;6-;/m0.0./s1.
What are the key properties of N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride?
N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride has a molecular weight of 1062.80 g/mol, XLogP of 10.08, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 167534024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).