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

C71H101Cl2N15O10S3 — CID 167651342

IUPACtert-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
SMILESC=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)NC)n1.Cl
InChIInChI=1S/C25H37N5O4S.C23H31N5O3S.C20H29N5O2S.C3H3ClO.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;1-5-19-25-20(27-23-24-14-18(32-23)16-9-7-10-16)13-21(26-19)31-12-8-11-17(29)15(3)28(4)22(30)6-2;1-4-17-23-18(25-20-22-12-16(28-20)14-7-5-8-14)11-19(24-17)27-10-6-9-15(26)13(2)21-3;1-2-3(4)5;/h14-17H,7-13H2,1-6H3,(H,26,27,28,29);6,13-16H,2,5,7-12H2,1,3-4H3,(H,24,25,26,27);11-14,21H,4-10H2,1-3H3,(H,22,23,24,25);2H,1H2;1H/t16-;15-;13-;;/m000../s1
InChIKeyMVXUGDTUTIXCHO-PVBZUOGTSA-N
MW1491.79 g/mol
LogP14.96
Rot. Bonds35

About 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

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 (PubChem CID 167651342) has the molecular formula C71H101Cl2N15O10S3 and a molecular weight of 1491.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167651342
Molecular FormulaC71H101Cl2N15O10S3
Molecular Weight1491.79 g/mol
Exact Mass1489.64
IUPAC Nametert-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
SMILESC=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)NC)n1.Cl
InChIInChI=1S/C25H37N5O4S.C23H31N5O3S.C20H29N5O2S.C3H3ClO.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;1-5-19-25-20(27-23-24-14-18(32-23)16-9-7-10-16)13-21(26-19)31-12-8-11-17(29)15(3)28(4)22(30)6-2;1-4-17-23-18(25-20-22-12-16(28-20)14-7-5-8-14)11-19(24-17)27-10-6-9-15(26)13(2)21-3;1-2-3(4)5;/h14-17H,7-13H2,1-6H3,(H,26,27,28,29);6,13-16H,2,5,7-12H2,1,3-4H3,(H,24,25,26,27);11-14,21H,4-10H2,1-3H3,(H,22,23,24,25);2H,1H2;1H/t16-;15-;13-;;/m000../s1
InChIKeyMVXUGDTUTIXCHO-PVBZUOGTSA-N
XLogP14.96
TPSA309.95 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.79
LogP ≤ 514.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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 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
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
(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
N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;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;tert-butyl 4-hydroxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine;(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;4,6-dichloro-2-ethylpyrimidine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride
CID 167670298
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)NC)n1.Cl.
What is the InChIKey of 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?
The InChIKey is MVXUGDTUTIXCHO-PVBZUOGTSA-N. The full InChI is InChI=1S/C25H37N5O4S.C23H31N5O3S.C20H29N5O2S.C3H3ClO.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;1-5-19-25-20(27-23-24-14-18(32-23)16-9-7-10-16)13-21(26-19)31-12-8-11-17(29)15(3)28(4)22(30)6-2;1-4-17-23-18(25-20-22-12-16(28-20)14-7-5-8-14)11-19(24-17)27-10-6-9-15(26)13(2)21-3;1-2-3(4)5;/h14-17H,7-13H2,1-6H3,(H,26,27,28,29);6,13-16H,2,5,7-12H2,1,3-4H3,(H,24,25,26,27);11-14,21H,4-10H2,1-3H3,(H,22,23,24,25);2H,1H2;1H/t16-;15-;13-;;/m000../s1.
What are the key properties of 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?
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 has a molecular weight of 1491.79 g/mol, XLogP of 14.96, 35 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167651342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).