N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide

C38H40N14O3S3 — CID 168959335

IUPACN-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide
SMILESCCCSc1nc(NCCN)c2nnn(Cc3ccc(-c4cn(CCOCCNC(=O)C#Cc5c(C)sc6[nH]c(=S)n(-c7cc(C)ccn7)c(=O)c56)nn4)cc3)c2n1
InChIInChI=1S/C38H40N14O3S3/c1-4-19-57-37-43-33(42-14-12-39)32-34(44-37)51(49-47-32)21-25-5-7-26(8-6-25)28-22-50(48-46-28)16-18-55-17-15-41-30(53)10-9-27-24(3)58-35-31(27)36(54)52(38(56)45-35)29-20-23(2)11-13-40-29/h5-8,11,13,20,22H,4,12,14-19,21,39H2,1-3H3,(H,41,53)(H,45,56)(H,42,43,44)
InChIKeyBXMYNLUAICTYFV-UHFFFAOYSA-N
MW837.03 g/mol
LogP4.02
Rot. Bonds16

About N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide

N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide (PubChem CID 168959335) has the molecular formula C38H40N14O3S3 and a molecular weight of 837.03 g/mol. Its IUPAC name is N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide
PubChem CID168959335
Molecular FormulaC38H40N14O3S3
Molecular Weight837.03 g/mol
Exact Mass836.26
IUPAC NameN-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide
SMILESCCCSc1nc(NCCN)c2nnn(Cc3ccc(-c4cn(CCOCCNC(=O)C#Cc5c(C)sc6[nH]c(=S)n(-c7cc(C)ccn7)c(=O)c56)nn4)cc3)c2n1
InChIInChI=1S/C38H40N14O3S3/c1-4-19-57-37-43-33(42-14-12-39)32-34(44-37)51(49-47-32)21-25-5-7-26(8-6-25)28-22-50(48-46-28)16-18-55-17-15-41-30(53)10-9-27-24(3)58-35-31(27)36(54)52(38(56)45-35)29-20-23(2)11-13-40-29/h5-8,11,13,20,22H,4,12,14-19,21,39H2,1-3H3,(H,41,53)(H,45,56)(H,42,43,44)
InChIKeyBXMYNLUAICTYFV-UHFFFAOYSA-N
XLogP4.02
TPSA214.26 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.03
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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 N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The IUPAC name of N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide (CID 168959335) is N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide.
What is the SMILES notation for N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The canonical SMILES for N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide is CCCSc1nc(NCCN)c2nnn(Cc3ccc(-c4cn(CCOCCNC(=O)C#Cc5c(C)sc6[nH]c(=S)n(-c7cc(C)ccn7)c(=O)c56)nn4)cc3)c2n1.
What is the InChIKey of N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The InChIKey is BXMYNLUAICTYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N14O3S3/c1-4-19-57-37-43-33(42-14-12-39)32-34(44-37)51(49-47-32)21-25-5-7-26(8-6-25)28-22-50(48-46-28)16-18-55-17-15-41-30(53)10-9-27-24(3)58-35-31(27)36(54)52(38(56)45-35)29-20-23(2)11-13-40-29/h5-8,11,13,20,22H,4,12,14-19,21,39H2,1-3H3,(H,41,53)(H,45,56)(H,42,43,44).
What are the key properties of N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide has a molecular weight of 837.03 g/mol, XLogP of 4.02, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethyl]-3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-5-yl]prop-2-ynamide is sourced from PubChem (CID 168959335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).