3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one

C23H28N4OS — CID 10173102

IUPAC3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCN1CCN(C(CC2CC2)c2nc3sccc3c(=O)n2Cc2ccccc2)CC1
InChIInChI=1S/C23H28N4OS/c1-25-10-12-26(13-11-25)20(15-17-7-8-17)21-24-22-19(9-14-29-22)23(28)27(21)16-18-5-3-2-4-6-18/h2-6,9,14,17,20H,7-8,10-13,15-16H2,1H3
InChIKeyHAARCKMQFDEYSN-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.59
Rot. Bonds6

About 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one

3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 10173102) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID10173102
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCN1CCN(C(CC2CC2)c2nc3sccc3c(=O)n2Cc2ccccc2)CC1
InChIInChI=1S/C23H28N4OS/c1-25-10-12-26(13-11-25)20(15-17-7-8-17)21-24-22-19(9-14-29-22)23(28)27(21)16-18-5-3-2-4-6-18/h2-6,9,14,17,20H,7-8,10-13,15-16H2,1H3
InChIKeyHAARCKMQFDEYSN-UHFFFAOYSA-N
XLogP3.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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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
2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid
CID 10216586
3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 10237664
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-(cyclohexanecarbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714908
5-benzyl-3-fluoro-6-[1-(4-methylpiperazin-1-yl)propyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 10150545
6-[(4-fluorophenyl)methyl]-5-[1-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10126738
3-benzyl-2-[1-[3-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]piperazin-1-yl]propyl]thieno[2,3-d]pyrimidin-4-one
CID 10153172
3-benzyl-2-[1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propyl]furo[2,3-d]pyrimidin-4-one
CID 10288591
3-benzyl-2-[1-[3-[(dimethylamino)methyl]piperidin-1-yl]propyl]quinazolin-4-one
CID 22058093
N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide
CID 69296467
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one
CID 42714917

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one (CID 10173102) is 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one is CN1CCN(C(CC2CC2)c2nc3sccc3c(=O)n2Cc2ccccc2)CC1.
What is the InChIKey of 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HAARCKMQFDEYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-25-10-12-26(13-11-25)20(15-17-7-8-17)21-24-22-19(9-14-29-22)23(28)27(21)16-18-5-3-2-4-6-18/h2-6,9,14,17,20H,7-8,10-13,15-16H2,1H3.
What are the key properties of 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 408.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10173102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).