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

C25H30N6OS — CID 11213399

IUPAC3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C25H30N6OS/c1-17-18(2)33-24-23(17)25(32)31(26)22(28-24)9-5-6-12-29-13-15-30(16-14-29)21-11-10-19-7-3-4-8-20(19)27-21/h3-4,7-8,10-11H,5-6,9,12-16,26H2,1-2H3
InChIKeyFEPROLQKWGDFKU-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.48
Rot. Bonds6

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

3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 11213399) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID11213399
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C25H30N6OS/c1-17-18(2)33-24-23(17)25(32)31(26)22(28-24)9-5-6-12-29-13-15-30(16-14-29)21-11-10-19-7-3-4-8-20(19)27-21/h3-4,7-8,10-11H,5-6,9,12-16,26H2,1-2H3
InChIKeyFEPROLQKWGDFKU-UHFFFAOYSA-N
XLogP3.48
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one (CID 11213399) is 3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C.
What is the InChIKey of 3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FEPROLQKWGDFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-17-18(2)33-24-23(17)25(32)31(26)22(28-24)9-5-6-12-29-13-15-30(16-14-29)21-11-10-19-7-3-4-8-20(19)27-21/h3-4,7-8,10-11H,5-6,9,12-16,26H2,1-2H3.
What are the key properties of 3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one?
3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 462.62 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11213399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).