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

C31H38N8O2S — CID 10153172

IUPAC3-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
SMILESCCC(c1nc2sccc2c(=O)n1Cc1ccccc1)N1CCNC(CC(=O)N2CCCN(c3ncccn3)CC2)C1
InChIInChI=1S/C31H38N8O2S/c1-2-26(28-35-29-25(10-19-42-29)30(41)39(28)21-23-8-4-3-5-9-23)38-16-13-32-24(22-38)20-27(40)36-14-7-15-37(18-17-36)31-33-11-6-12-34-31/h3-6,8-12,19,24,26,32H,2,7,13-18,20-22H2,1H3
InChIKeyKGSRKILODPVWLC-UHFFFAOYSA-N
MW586.77 g/mol
LogP3.15
Rot. Bonds8

About 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

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 (PubChem CID 10153172) has the molecular formula C31H38N8O2S and a molecular weight of 586.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID10153172
Molecular FormulaC31H38N8O2S
Molecular Weight586.77 g/mol
Exact Mass586.28
IUPAC Name3-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
SMILESCCC(c1nc2sccc2c(=O)n1Cc1ccccc1)N1CCNC(CC(=O)N2CCCN(c3ncccn3)CC2)C1
InChIInChI=1S/C31H38N8O2S/c1-2-26(28-35-29-25(10-19-42-29)30(41)39(28)21-23-8-4-3-5-9-23)38-16-13-32-24(22-38)20-27(40)36-14-7-15-37(18-17-36)31-33-11-6-12-34-31/h3-6,8-12,19,24,26,32H,2,7,13-18,20-22H2,1H3
InChIKeyKGSRKILODPVWLC-UHFFFAOYSA-N
XLogP3.15
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

3-benzyl-2-[1-[3-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]thieno[2,3-d]pyrimidin-4-one
CID 10238579
2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid
CID 10216586
3-benzyl-2-[1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 10288263
2-[1-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 10126660
3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 10173102
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714908
3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714912
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one
CID 42714917
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-[(dimethylamino)methyl]piperidin-1-yl]propyl]quinazolin-4-one
CID 22058093
6-benzyl-5-[1-(3,4-dihydro-2H-quinoxalin-1-yl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10237948
6-benzyl-2-chloro-5-(1-piperazin-1-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10194350

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(c1nc2sccc2c(=O)n1Cc1ccccc1)N1CCNC(CC(=O)N2CCCN(c3ncccn3)CC2)C1.
What is the InChIKey of 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?
The InChIKey is KGSRKILODPVWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2S/c1-2-26(28-35-29-25(10-19-42-29)30(41)39(28)21-23-8-4-3-5-9-23)38-16-13-32-24(22-38)20-27(40)36-14-7-15-37(18-17-36)31-33-11-6-12-34-31/h3-6,8-12,19,24,26,32H,2,7,13-18,20-22H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 586.77 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10153172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).