N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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

C36H35ClN14O3S3 — CID 168959911

About N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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 168959911) has the molecular formula C36H35ClN14O3S3 and a molecular weight of 843.42 g/mol. Its IUPAC name is N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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 Name: N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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: 168959911
• Molecular Formula: C36H35ClN14O3S3
• Molecular Weight: 843.42 g/mol
• Exact Mass: 842.19
• IUPAC Name: N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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
• SMILES: Cc1ccnc(-n2c(=S)[nH]c3sc(C)c(C#CC(=O)NCCOCCn4cc(CSc5nc(NCCN)c6nnn(Cc7ccc(Cl)cc7)c6n5)nn4)c3c2=O)c1
• InChI: InChI=1S/C36H35ClN14O3S3/c1-21-9-11-39-27(17-21)51-34(53)29-26(22(2)57-33(29)44-36(51)55)7-8-28(52)40-13-15-54-16-14-49-19-25(45-47-49)20-56-35-42-31(41-12-10-38)30-32(43-35)50(48-46-30)18-23-3-5-24(37)6-4-23/h3-6,9,11,17,19H,10,12-16,18,20,38H2,1-2H3,(H,40,52)(H,44,55)(H,41,42,43)
• InChIKey: DLFKRGUGOXHUMN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 214.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.42
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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 168959911) is N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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 Cc1ccnc(-n2c(=S)[nH]c3sc(C)c(C#CC(=O)NCCOCCn4cc(CSc5nc(NCCN)c6nnn(Cc7ccc(Cl)cc7)c6n5)nn4)c3c2=O)c1.

What is the InChIKey of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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 DLFKRGUGOXHUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN14O3S3/c1-21-9-11-39-27(17-21)51-34(53)29-26(22(2)57-33(29)44-36(51)55)7-8-28(52)40-13-15-54-16-14-49-19-25(45-47-49)20-56-35-42-31(41-12-10-38)30-32(43-35)50(48-46-30)18-23-3-5-24(37)6-4-23/h3-6,9,11,17,19H,10,12-16,18,20,38H2,1-2H3,(H,40,52)(H,44,55)(H,41,42,43).

What are the key properties of N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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 843.42 g/mol, XLogP of 3.80, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[[7-(2-aminoethylamino)-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]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 168959911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).