3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one

C21H25FN4OS — CID 10237664

IUPAC3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC(c1nc2sc(F)cc2c(=O)n1Cc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C21H25FN4OS/c1-3-17(25-11-9-24(2)10-12-25)19-23-20-16(13-18(22)28-20)21(27)26(19)14-15-7-5-4-6-8-15/h4-8,13,17H,3,9-12,14H2,1-2H3
InChIKeyJJCWHNICHNQEIB-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.34
Rot. Bonds5

About 3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one

3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 10237664) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID10237664
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC(c1nc2sc(F)cc2c(=O)n1Cc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C21H25FN4OS/c1-3-17(25-11-9-24(2)10-12-25)19-23-20-16(13-18(22)28-20)21(27)26(19)14-15-7-5-4-6-8-15/h4-8,13,17H,3,9-12,14H2,1-2H3
InChIKeyJJCWHNICHNQEIB-UHFFFAOYSA-N
XLogP3.34
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 10126660
5-benzyl-3-fluoro-6-[1-(4-methylpiperazin-1-yl)propyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 10150545
2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid
CID 10216586
3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 10173102
6-benzyl-2-chloro-5-(1-piperazin-1-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10194350
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714908
3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one
CID 10172468
3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714912
4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide
CID 10029002
3-benzyl-2-[1-[3-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]thieno[2,3-d]pyrimidin-4-one
CID 10238579
3-benzyl-2-[1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propyl]furo[2,3-d]pyrimidin-4-one
CID 10288591
5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 10150038

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one (CID 10237664) is 3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one is CCC(c1nc2sc(F)cc2c(=O)n1Cc1ccccc1)N1CCN(C)CC1.
What is the InChIKey of 3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JJCWHNICHNQEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-3-17(25-11-9-24(2)10-12-25)19-23-20-16(13-18(22)28-20)21(27)26(19)14-15-7-5-4-6-8-15/h4-8,13,17H,3,9-12,14H2,1-2H3.
What are the key properties of 3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 400.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10237664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).