4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine

C42H55ClF2N8S2 — CID 159941676

IUPAC4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine
SMILESCC(C)Cc1cc2c(Cl)ncnc2s1.CC(C)Cc1cc2c(NCCCNC(C)c3cccc(F)c3)ncnc2s1.CC(NCCCN)c1cccc(F)c1
InChIInChI=1S/C21H27FN4S.C11H17FN2.C10H11ClN2S/c1-14(2)10-18-12-19-20(25-13-26-21(19)27-18)24-9-5-8-23-15(3)16-6-4-7-17(22)11-16;1-9(14-7-3-6-13)10-4-2-5-11(12)8-10;1-6(2)3-7-4-8-9(11)12-5-13-10(8)14-7/h4,6-7,11-15,23H,5,8-10H2,1-3H3,(H,24,25,26);2,4-5,8-9,14H,3,6-7,13H2,1H3;4-6H,3H2,1-2H3
InChIKeyOAYOWISGRRZWPU-UHFFFAOYSA-N
MW809.54 g/mol
LogP10.55
Rot. Bonds16

About 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine

4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine (PubChem CID 159941676) has the molecular formula C42H55ClF2N8S2 and a molecular weight of 809.54 g/mol. Its IUPAC name is 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound Name4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine
PubChem CID159941676
Molecular FormulaC42H55ClF2N8S2
Molecular Weight809.54 g/mol
Exact Mass808.36
IUPAC Name4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine
SMILESCC(C)Cc1cc2c(Cl)ncnc2s1.CC(C)Cc1cc2c(NCCCNC(C)c3cccc(F)c3)ncnc2s1.CC(NCCCN)c1cccc(F)c1
InChIInChI=1S/C21H27FN4S.C11H17FN2.C10H11ClN2S/c1-14(2)10-18-12-19-20(25-13-26-21(19)27-18)24-9-5-8-23-15(3)16-6-4-7-17(22)11-16;1-9(14-7-3-6-13)10-4-2-5-11(12)8-10;1-6(2)3-7-4-8-9(11)12-5-13-10(8)14-7/h4,6-7,11-15,23H,5,8-10H2,1-3H3,(H,24,25,26);2,4-5,8-9,14H,3,6-7,13H2,1H3;4-6H,3H2,1-2H3
InChIKeyOAYOWISGRRZWPU-UHFFFAOYSA-N
XLogP10.55
TPSA113.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.54
LogP ≤ 510.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine?
The IUPAC name of 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine (CID 159941676) is 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine is CC(C)Cc1cc2c(Cl)ncnc2s1.CC(C)Cc1cc2c(NCCCNC(C)c3cccc(F)c3)ncnc2s1.CC(NCCCN)c1cccc(F)c1.
What is the InChIKey of 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine?
The InChIKey is OAYOWISGRRZWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4S.C11H17FN2.C10H11ClN2S/c1-14(2)10-18-12-19-20(25-13-26-21(19)27-18)24-9-5-8-23-15(3)16-6-4-7-17(22)11-16;1-9(14-7-3-6-13)10-4-2-5-11(12)8-10;1-6(2)3-7-4-8-9(11)12-5-13-10(8)14-7/h4,6-7,11-15,23H,5,8-10H2,1-3H3,(H,24,25,26);2,4-5,8-9,14H,3,6-7,13H2,1H3;4-6H,3H2,1-2H3.
What are the key properties of 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine?
4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine has a molecular weight of 809.54 g/mol, XLogP of 10.55, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-methylpropyl)thieno[2,3-d]pyrimidine;N'-[1-(3-fluorophenyl)ethyl]-N-[6-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine;N'-[1-(3-fluorophenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 159941676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).