3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C28H30N6OS2 — CID 23155644

IUPAC3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4nc5ccccc5c5ccccc45)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C28H30N6OS2/c1-18-19(2)37-26-24(18)27(35)34(29)28(31-26)36-17-7-12-32-13-15-33(16-14-32)25-22-10-4-3-8-20(22)21-9-5-6-11-23(21)30-25/h3-6,8-11H,7,12-17,29H2,1-2H3
InChIKeyIQKPITCNSNNYNB-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.79
Rot. Bonds6

About 3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 23155644) has the molecular formula C28H30N6OS2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID23155644
Molecular FormulaC28H30N6OS2
Molecular Weight530.72 g/mol
Exact Mass530.19
IUPAC Name3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4nc5ccccc5c5ccccc45)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C28H30N6OS2/c1-18-19(2)37-26-24(18)27(35)34(29)28(31-26)36-17-7-12-32-13-15-33(16-14-32)25-22-10-4-3-8-20(22)21-9-5-6-11-23(21)30-25/h3-6,8-11H,7,12-17,29H2,1-2H3
InChIKeyIQKPITCNSNNYNB-UHFFFAOYSA-N
XLogP4.79
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 23155644) is 3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5c5ccccc45)CC3)n(N)c(=O)c2c1C.
What is the InChIKey of 3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IQKPITCNSNNYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS2/c1-18-19(2)37-26-24(18)27(35)34(29)28(31-26)36-17-7-12-32-13-15-33(16-14-32)25-22-10-4-3-8-20(22)21-9-5-6-11-23(21)30-25/h3-6,8-11H,7,12-17,29H2,1-2H3.
What are the key properties of 3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 530.72 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,6-dimethyl-2-[3-(4-phenanthridin-6-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23155644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).