N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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

C34H33ClN10O3S3 — CID 168959784

IUPACN-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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(NCCOCCNC(=O)C#Cc2c(C)sc3[nH]c(=S)n(-c4cc(C)ccn4)c(=O)c23)c2nnn(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C34H33ClN10O3S3/c1-4-17-50-33-39-29(28-30(40-33)44(43-42-28)19-22-5-7-23(35)8-6-22)38-14-16-48-15-13-37-26(46)10-9-24-21(3)51-31-27(24)32(47)45(34(49)41-31)25-18-20(2)11-12-36-25/h5-8,11-12,18H,4,13-17,19H2,1-3H3,(H,37,46)(H,41,49)(H,38,39,40)
InChIKeyLWFWVSOGBBIKCT-UHFFFAOYSA-N
MW761.36 g/mol
LogP5.46
Rot. Bonds13

About N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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 168959784) has the molecular formula C34H33ClN10O3S3 and a molecular weight of 761.36 g/mol. Its IUPAC name is N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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 CID168959784
Molecular FormulaC34H33ClN10O3S3
Molecular Weight761.36 g/mol
Exact Mass760.16
IUPAC NameN-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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(NCCOCCNC(=O)C#Cc2c(C)sc3[nH]c(=S)n(-c4cc(C)ccn4)c(=O)c23)c2nnn(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C34H33ClN10O3S3/c1-4-17-50-33-39-29(28-30(40-33)44(43-42-28)19-22-5-7-23(35)8-6-22)38-14-16-48-15-13-37-26(46)10-9-24-21(3)51-31-27(24)32(47)45(34(49)41-31)25-18-20(2)11-12-36-25/h5-8,11-12,18H,4,13-17,19H2,1-3H3,(H,37,46)(H,41,49)(H,38,39,40)
InChIKeyLWFWVSOGBBIKCT-UHFFFAOYSA-N
XLogP5.46
TPSA157.53 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.36
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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 168959784) is N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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(NCCOCCNC(=O)C#Cc2c(C)sc3[nH]c(=S)n(-c4cc(C)ccn4)c(=O)c23)c2nnn(Cc3ccc(Cl)cc3)c2n1.
What is the InChIKey of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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 LWFWVSOGBBIKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN10O3S3/c1-4-17-50-33-39-29(28-30(40-33)44(43-42-28)19-22-5-7-23(35)8-6-22)38-14-16-48-15-13-37-26(46)10-9-24-21(3)51-31-27(24)32(47)45(34(49)41-31)25-18-20(2)11-12-36-25/h5-8,11-12,18H,4,13-17,19H2,1-3H3,(H,37,46)(H,41,49)(H,38,39,40).
What are the key properties of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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 761.36 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]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 168959784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).