tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate

C26H35N7O3S — CID 155589606

IUPACtert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCc1nc(NCCNC(=O)C(C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3=CC=CCC=C3)s2)n1
InChIInChI=1S/C26H35N7O3S/c1-17(33(6)25(35)36-26(3,4)5)23(34)28-14-13-27-21-15-22(31-18(2)30-21)32-24-29-16-20(37-24)19-11-9-7-8-10-12-19/h7,9-12,15-17H,8,13-14H2,1-6H3,(H,28,34)(H2,27,29,30,31,32)
InChIKeyBXJRPALETRWDES-UHFFFAOYSA-N
MW525.68 g/mol
LogP4.67
Rot. Bonds9

About tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155589606) has the molecular formula C26H35N7O3S and a molecular weight of 525.68 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID155589606
Molecular FormulaC26H35N7O3S
Molecular Weight525.68 g/mol
Exact Mass525.25
IUPAC Nametert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCc1nc(NCCNC(=O)C(C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3=CC=CCC=C3)s2)n1
InChIInChI=1S/C26H35N7O3S/c1-17(33(6)25(35)36-26(3,4)5)23(34)28-14-13-27-21-15-22(31-18(2)30-21)32-24-29-16-20(37-24)19-11-9-7-8-10-12-19/h7,9-12,15-17H,8,13-14H2,1-6H3,(H,28,34)(H2,27,29,30,31,32)
InChIKeyBXJRPALETRWDES-UHFFFAOYSA-N
XLogP4.67
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155589606) is tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate is Cc1nc(NCCNC(=O)C(C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3=CC=CCC=C3)s2)n1.
What is the InChIKey of tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is BXJRPALETRWDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O3S/c1-17(33(6)25(35)36-26(3,4)5)23(34)28-14-13-27-21-15-22(31-18(2)30-21)32-24-29-16-20(37-24)19-11-9-7-8-10-12-19/h7,9-12,15-17H,8,13-14H2,1-6H3,(H,28,34)(H2,27,29,30,31,32).
What are the key properties of tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 525.68 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155589606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).