4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C19H17Cl2N7S — CID 59755122

IUPAC4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCc1cc(N2CCN(c3ncccn3)CC2)nc2sc3c(Cl)nc(Cl)nc3c12
InChIInChI=1S/C19H17Cl2N7S/c1-2-11-10-12(27-6-8-28(9-7-27)19-22-4-3-5-23-19)24-17-13(11)14-15(29-17)16(20)26-18(21)25-14/h3-5,10H,2,6-9H2,1H3
InChIKeyFCZJRFKJLCDQEY-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.23
Rot. Bonds3

About 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59755122) has the molecular formula C19H17Cl2N7S and a molecular weight of 446.37 g/mol. Its IUPAC name is 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID59755122
Molecular FormulaC19H17Cl2N7S
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC Name4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCc1cc(N2CCN(c3ncccn3)CC2)nc2sc3c(Cl)nc(Cl)nc3c12
InChIInChI=1S/C19H17Cl2N7S/c1-2-11-10-12(27-6-8-28(9-7-27)19-22-4-3-5-23-19)24-17-13(11)14-15(29-17)16(20)26-18(21)25-14/h3-5,10H,2,6-9H2,1H3
InChIKeyFCZJRFKJLCDQEY-UHFFFAOYSA-N
XLogP4.23
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59755122) is 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCc1cc(N2CCN(c3ncccn3)CC2)nc2sc3c(Cl)nc(Cl)nc3c12.
What is the InChIKey of 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is FCZJRFKJLCDQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N7S/c1-2-11-10-12(27-6-8-28(9-7-27)19-22-4-3-5-23-19)24-17-13(11)14-15(29-17)16(20)26-18(21)25-14/h3-5,10H,2,6-9H2,1H3.
What are the key properties of 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 446.37 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-13-ethyl-11-(4-pyrimidin-2-ylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59755122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).