tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate

C44H48N12O6S3 — CID 168958782

IUPACtert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
SMILESCCCSc1nc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C#CC(=O)NCCOCCNC(=O)C#Cc4c(C)sc5[nH]c(=S)n(-c6cc(C)ccn6)c(=O)c45)cc3)c2n1
InChIInChI=1S/C44H48N12O6S3/c1-7-24-64-41-50-37(48-18-19-49-43(60)62-44(4,5)6)36-38(51-41)55(54-53-36)26-30-10-8-29(9-11-30)12-14-33(57)46-20-22-61-23-21-47-34(58)15-13-31-28(3)65-39-35(31)40(59)56(42(63)52-39)32-25-27(2)16-17-45-32/h8-11,16-17,25H,7,18-24,26H2,1-6H3,(H,46,57)(H,47,58)(H,49,60)(H,52,63)(H,48,50,51)
InChIKeyHOJKYZKIPGZBHN-UHFFFAOYSA-N
MW937.15 g/mol
LogP4.80
Rot. Bonds16

About tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate (PubChem CID 168958782) has the molecular formula C44H48N12O6S3 and a molecular weight of 937.15 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
PubChem CID168958782
Molecular FormulaC44H48N12O6S3
Molecular Weight937.15 g/mol
Exact Mass936.30
IUPAC Nametert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
SMILESCCCSc1nc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C#CC(=O)NCCOCCNC(=O)C#Cc4c(C)sc5[nH]c(=S)n(-c6cc(C)ccn6)c(=O)c45)cc3)c2n1
InChIInChI=1S/C44H48N12O6S3/c1-7-24-64-41-50-37(48-18-19-49-43(60)62-44(4,5)6)36-38(51-41)55(54-53-36)26-30-10-8-29(9-11-30)12-14-33(57)46-20-22-61-23-21-47-34(58)15-13-31-28(3)65-39-35(31)40(59)56(42(63)52-39)32-25-27(2)16-17-45-32/h8-11,16-17,25H,7,18-24,26H2,1-6H3,(H,46,57)(H,47,58)(H,49,60)(H,52,63)(H,48,50,51)
InChIKeyHOJKYZKIPGZBHN-UHFFFAOYSA-N
XLogP4.80
TPSA224.96 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.15
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate (CID 168958782) is tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate is CCCSc1nc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C#CC(=O)NCCOCCNC(=O)C#Cc4c(C)sc5[nH]c(=S)n(-c6cc(C)ccn6)c(=O)c45)cc3)c2n1.
What is the InChIKey of tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The InChIKey is HOJKYZKIPGZBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N12O6S3/c1-7-24-64-41-50-37(48-18-19-49-43(60)62-44(4,5)6)36-38(51-41)55(54-53-36)26-30-10-8-29(9-11-30)12-14-33(57)46-20-22-61-23-21-47-34(58)15-13-31-28(3)65-39-35(31)40(59)56(42(63)52-39)32-25-27(2)16-17-45-32/h8-11,16-17,25H,7,18-24,26H2,1-6H3,(H,46,57)(H,47,58)(H,49,60)(H,52,63)(H,48,50,51).
What are the key properties of tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate has a molecular weight of 937.15 g/mol, XLogP of 4.80, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[[4-[3-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate is sourced from PubChem (CID 168958782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).