4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C21H27N7OS — CID 22464688

IUPAC4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCN1Cc2sc3ncn(CCCN4CCN(c5ncccn5)CC4)c(=O)c3c2C1
InChIInChI=1S/C21H27N7OS/c1-2-25-13-16-17(14-25)30-19-18(16)20(29)28(15-24-19)8-4-7-26-9-11-27(12-10-26)21-22-5-3-6-23-21/h3,5-6,15H,2,4,7-14H2,1H3
InChIKeyCWPGBMKCTZNSDE-UHFFFAOYSA-N
MW425.56 g/mol
LogP1.80
Rot. Bonds6

About 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 22464688) has the molecular formula C21H27N7OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID22464688
Molecular FormulaC21H27N7OS
Molecular Weight425.56 g/mol
Exact Mass425.20
IUPAC Name4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCN1Cc2sc3ncn(CCCN4CCN(c5ncccn5)CC4)c(=O)c3c2C1
InChIInChI=1S/C21H27N7OS/c1-2-25-13-16-17(14-25)30-19-18(16)20(29)28(15-24-19)8-4-7-26-9-11-27(12-10-26)21-22-5-3-6-23-21/h3,5-6,15H,2,4,7-14H2,1H3
InChIKeyCWPGBMKCTZNSDE-UHFFFAOYSA-N
XLogP1.80
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 22464688) is 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCN1Cc2sc3ncn(CCCN4CCN(c5ncccn5)CC4)c(=O)c3c2C1.
What is the InChIKey of 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is CWPGBMKCTZNSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7OS/c1-2-25-13-16-17(14-25)30-19-18(16)20(29)28(15-24-19)8-4-7-26-9-11-27(12-10-26)21-22-5-3-6-23-21/h3,5-6,15H,2,4,7-14H2,1H3.
What are the key properties of 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 425.56 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 22464688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).