tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate

C38H42N10O4S2 — CID 155589740

IUPACtert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNCc2ccc(-c3cnc(Nc4cc(OCCNC(=O)OC(C)(C)C)nc(C)n4)s3)cc2)n1
InChIInChI=1S/C38H42N10O4S2/c1-24-43-31(47-35-41-22-29(53-35)27-9-7-6-8-10-27)19-33(45-24)50-17-15-39-21-26-11-13-28(14-12-26)30-23-42-36(54-30)48-32-20-34(46-25(2)44-32)51-18-16-40-37(49)52-38(3,4)5/h6-14,19-20,22-23,39H,15-18,21H2,1-5H3,(H,40,49)(H,41,43,45,47)(H,42,44,46,48)
InChIKeyGLJZEAYPORQZCD-UHFFFAOYSA-N
MW766.95 g/mol
LogP7.69
Rot. Bonds16

About tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate

tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate (PubChem CID 155589740) has the molecular formula C38H42N10O4S2 and a molecular weight of 766.95 g/mol. Its IUPAC name is tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate
PubChem CID155589740
Molecular FormulaC38H42N10O4S2
Molecular Weight766.95 g/mol
Exact Mass766.28
IUPAC Nametert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNCc2ccc(-c3cnc(Nc4cc(OCCNC(=O)OC(C)(C)C)nc(C)n4)s3)cc2)n1
InChIInChI=1S/C38H42N10O4S2/c1-24-43-31(47-35-41-22-29(53-35)27-9-7-6-8-10-27)19-33(45-24)50-17-15-39-21-26-11-13-28(14-12-26)30-23-42-36(54-30)48-32-20-34(46-25(2)44-32)51-18-16-40-37(49)52-38(3,4)5/h6-14,19-20,22-23,39H,15-18,21H2,1-5H3,(H,40,49)(H,41,43,45,47)(H,42,44,46,48)
InChIKeyGLJZEAYPORQZCD-UHFFFAOYSA-N
XLogP7.69
TPSA170.22 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate (CID 155589740) is tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate is Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNCc2ccc(-c3cnc(Nc4cc(OCCNC(=O)OC(C)(C)C)nc(C)n4)s3)cc2)n1.
What is the InChIKey of tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate?
The InChIKey is GLJZEAYPORQZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N10O4S2/c1-24-43-31(47-35-41-22-29(53-35)27-9-7-6-8-10-27)19-33(45-24)50-17-15-39-21-26-11-13-28(14-12-26)30-23-42-36(54-30)48-32-20-34(46-25(2)44-32)51-18-16-40-37(49)52-38(3,4)5/h6-14,19-20,22-23,39H,15-18,21H2,1-5H3,(H,40,49)(H,41,43,45,47)(H,42,44,46,48).
What are the key properties of tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate?
tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate has a molecular weight of 766.95 g/mol, XLogP of 7.69, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-methyl-6-[[5-[4-[[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]methyl]phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]oxyethyl]carbamate is sourced from PubChem (CID 155589740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).