tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate

C34H52N6O6S — CID 59224710

IUPACtert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate
SMILESCc1cc(C)c(-c2cc(SCCC(=O)N(CCCNC(=O)OC(C)(C)C)CCN3CCOCC3)nc(N)n2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C34H52N6O6S/c1-23-20-24(2)26(30(42)45-33(3,4)5)21-25(23)27-22-28(38-31(35)37-27)47-19-10-29(41)40(14-13-39-15-17-44-18-16-39)12-9-11-36-32(43)46-34(6,7)8/h20-22H,9-19H2,1-8H3,(H,36,43)(H2,35,37,38)
InChIKeyWXQOAYFZMITRDG-UHFFFAOYSA-N
MW672.89 g/mol
LogP4.86
Rot. Bonds13

About tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate

tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate (PubChem CID 59224710) has the molecular formula C34H52N6O6S and a molecular weight of 672.89 g/mol. Its IUPAC name is tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate.

Molecular Properties

Compound Nametert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate
PubChem CID59224710
Molecular FormulaC34H52N6O6S
Molecular Weight672.89 g/mol
Exact Mass672.37
IUPAC Nametert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate
SMILESCc1cc(C)c(-c2cc(SCCC(=O)N(CCCNC(=O)OC(C)(C)C)CCN3CCOCC3)nc(N)n2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C34H52N6O6S/c1-23-20-24(2)26(30(42)45-33(3,4)5)21-25(23)27-22-28(38-31(35)37-27)47-19-10-29(41)40(14-13-39-15-17-44-18-16-39)12-9-11-36-32(43)46-34(6,7)8/h20-22H,9-19H2,1-8H3,(H,36,43)(H2,35,37,38)
InChIKeyWXQOAYFZMITRDG-UHFFFAOYSA-N
XLogP4.86
TPSA149.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.89
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate with MolForge

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Related Compounds

methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate
CID 59224685
methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate
CID 59224682
methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate
CID 59224648
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996
3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)propanamide
CID 56536604
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
2-morpholin-4-ylethyl 5-amino-2,4-dimethylbenzoate
CID 102706152
tert-butyl N-[8-[benzyl(2-morpholin-4-ylethoxy)amino]-8-oxooctyl]carbamate
CID 89167460
tert-butyl N-[4-[[3-hydrazinyl-6-methoxy-7-(2-morpholin-4-ylethoxy)quinoxalin-2-yl]amino]butyl]carbamate
CID 135276214
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 71708502
2-(diethylamino)-6-methyl-N-(3-morpholin-4-ylpropyl)pyrimidine-4-carboxamide
CID 71688945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate?
The IUPAC name of tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate (CID 59224710) is tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate.
What is the SMILES notation for tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate?
The canonical SMILES for tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate is Cc1cc(C)c(-c2cc(SCCC(=O)N(CCCNC(=O)OC(C)(C)C)CCN3CCOCC3)nc(N)n2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate?
The InChIKey is WXQOAYFZMITRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O6S/c1-23-20-24(2)26(30(42)45-33(3,4)5)21-25(23)27-22-28(38-31(35)37-27)47-19-10-29(41)40(14-13-39-15-17-44-18-16-39)12-9-11-36-32(43)46-34(6,7)8/h20-22H,9-19H2,1-8H3,(H,36,43)(H2,35,37,38).
What are the key properties of tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate?
tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate has a molecular weight of 672.89 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate is sourced from PubChem (CID 59224710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).