tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane

C43H70N14O4S4 — CID 167619085

IUPACtert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane
SMILESCCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1.S.S
InChIInChI=1S/C24H37N7O3S.C19H29N7OS.2H2S/c1-7-18-28-19(13-20(29-18)30-22-27-14-17(35-22)16-9-8-10-16)25-11-12-26-21(32)15(2)31(6)23(33)34-24(3,4)5;1-4-15-24-16(21-8-9-22-18(27)12(2)20-3)10-17(25-15)26-19-23-11-14(28-19)13-6-5-7-13;;/h13-16H,7-12H2,1-6H3,(H,26,32)(H2,25,27,28,29,30);10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26);2*1H2/t15-;12-;;/m00../s1
InChIKeyMEGOTJHMXGLDDE-BOUZZAOZSA-N
MW975.39 g/mol
LogP7.16
Rot. Bonds20

About tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane

tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane (PubChem CID 167619085) has the molecular formula C43H70N14O4S4 and a molecular weight of 975.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane
PubChem CID167619085
Molecular FormulaC43H70N14O4S4
Molecular Weight975.39 g/mol
Exact Mass974.46
IUPAC Nametert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane
SMILESCCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1.S.S
InChIInChI=1S/C24H37N7O3S.C19H29N7OS.2H2S/c1-7-18-28-19(13-20(29-18)30-22-27-14-17(35-22)16-9-8-10-16)25-11-12-26-21(32)15(2)31(6)23(33)34-24(3,4)5;1-4-15-24-16(21-8-9-22-18(27)12(2)20-3)10-17(25-15)26-19-23-11-14(28-19)13-6-5-7-13;;/h13-16H,7-12H2,1-6H3,(H,26,32)(H2,25,27,28,29,30);10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26);2*1H2/t15-;12-;;/m00../s1
InChIKeyMEGOTJHMXGLDDE-BOUZZAOZSA-N
XLogP7.16
TPSA225.23 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500975.39
LogP ≤ 57.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane (CID 167619085) is tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane is CCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1.S.S.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane?
The InChIKey is MEGOTJHMXGLDDE-BOUZZAOZSA-N. The full InChI is InChI=1S/C24H37N7O3S.C19H29N7OS.2H2S/c1-7-18-28-19(13-20(29-18)30-22-27-14-17(35-22)16-9-8-10-16)25-11-12-26-21(32)15(2)31(6)23(33)34-24(3,4)5;1-4-15-24-16(21-8-9-22-18(27)12(2)20-3)10-17(25-15)26-19-23-11-14(28-19)13-6-5-7-13;;/h13-16H,7-12H2,1-6H3,(H,26,32)(H2,25,27,28,29,30);10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26);2*1H2/t15-;12-;;/m00../s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane?
tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane has a molecular weight of 975.39 g/mol, XLogP of 7.16, 20 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane is sourced from PubChem (CID 167619085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).