1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one

C23H25N5OS — CID 166188026

IUPAC1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one
SMILESCc1sc2nc(-c3cccnc3)nc(NCCCCn3c(C)cccc3=O)c2c1C
InChIInChI=1S/C23H25N5OS/c1-15-8-6-10-19(29)28(15)13-5-4-12-25-22-20-16(2)17(3)30-23(20)27-21(26-22)18-9-7-11-24-14-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,25,26,27)
InChIKeySQLWOVDEIVUEOA-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.73
Rot. Bonds7

About 1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one

1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one (PubChem CID 166188026) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one
PubChem CID166188026
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one
SMILESCc1sc2nc(-c3cccnc3)nc(NCCCCn3c(C)cccc3=O)c2c1C
InChIInChI=1S/C23H25N5OS/c1-15-8-6-10-19(29)28(15)13-5-4-12-25-22-20-16(2)17(3)30-23(20)27-21(26-22)18-9-7-11-24-14-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,25,26,27)
InChIKeySQLWOVDEIVUEOA-UHFFFAOYSA-N
XLogP4.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CID 17410711
5,6-dimethyl-2-pyridin-3-yl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 167805955
5,6-dimethyl-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 17481821
N-(4-fluorophenyl)-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 16553303
5,6-dimethyl-N-(4-methylpiperazin-4-ium-1-yl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 7927705
N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 4795424
2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133325293
N-[3-(2-methyl-6-oxo-1-pyridinyl)propyl]-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide
CID 72918666
N-[1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 4834425
N-[(1R)-1-(4-fluorophenyl)ethyl]-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 2575972
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7963240
2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
CID 166237581

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one (CID 166188026) is 1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one is Cc1sc2nc(-c3cccnc3)nc(NCCCCn3c(C)cccc3=O)c2c1C.
What is the InChIKey of 1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one?
The InChIKey is SQLWOVDEIVUEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-15-8-6-10-19(29)28(15)13-5-4-12-25-22-20-16(2)17(3)30-23(20)27-21(26-22)18-9-7-11-24-14-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,25,26,27).
What are the key properties of 1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one?
1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one has a molecular weight of 419.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one is sourced from PubChem (CID 166188026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).