3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide

C39H40N12O4S3 — CID 168959464

IUPAC3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide
SMILESCCCSc1nc(NCCN)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/C39H40N12O4S3/c1-4-21-57-38-45-34(44-16-14-40)33-35(46-38)50(49-48-33)23-27-7-5-26(6-8-27)9-11-30(52)42-17-19-55-20-18-43-31(53)12-10-28-25(3)58-36-32(28)37(54)51(39(56)47-36)29-22-24(2)13-15-41-29/h5-8,13,15,22H,4,14,16-21,23,40H2,1-3H3,(H,42,52)(H,43,53)(H,47,56)(H,44,45,46)
InChIKeyZZJGFWPSLSLGFU-UHFFFAOYSA-N
MW837.03 g/mol
LogP3.23
Rot. Bonds15

About 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide

3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide (PubChem CID 168959464) has the molecular formula C39H40N12O4S3 and a molecular weight of 837.03 g/mol. Its IUPAC name is 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide.

Molecular Properties

Compound Name3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide
PubChem CID168959464
Molecular FormulaC39H40N12O4S3
Molecular Weight837.03 g/mol
Exact Mass836.25
IUPAC Name3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide
SMILESCCCSc1nc(NCCN)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/C39H40N12O4S3/c1-4-21-57-38-45-34(44-16-14-40)33-35(46-38)50(49-48-33)23-27-7-5-26(6-8-27)9-11-30(52)42-17-19-55-20-18-43-31(53)12-10-28-25(3)58-36-32(28)37(54)51(39(56)47-36)29-22-24(2)13-15-41-29/h5-8,13,15,22H,4,14,16-21,23,40H2,1-3H3,(H,42,52)(H,43,53)(H,47,56)(H,44,45,46)
InChIKeyZZJGFWPSLSLGFU-UHFFFAOYSA-N
XLogP3.23
TPSA212.65 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.03
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide?
The IUPAC name of 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide (CID 168959464) is 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide.
What is the SMILES notation for 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide?
The canonical SMILES for 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide is CCCSc1nc(NCCN)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 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide?
The InChIKey is ZZJGFWPSLSLGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N12O4S3/c1-4-21-57-38-45-34(44-16-14-40)33-35(46-38)50(49-48-33)23-27-7-5-26(6-8-27)9-11-30(52)42-17-19-55-20-18-43-31(53)12-10-28-25(3)58-36-32(28)37(54)51(39(56)47-36)29-22-24(2)13-15-41-29/h5-8,13,15,22H,4,14,16-21,23,40H2,1-3H3,(H,42,52)(H,43,53)(H,47,56)(H,44,45,46).
What are the key properties of 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide?
3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide has a molecular weight of 837.03 g/mol, XLogP of 3.23, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[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]ethyl]prop-2-ynamide is sourced from PubChem (CID 168959464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).