6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one

C24H28N4O2S — CID 24859570

IUPAC6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCN1CCCN(c2ccc(-n3cnc4cc(C(=O)C5CCCC5)sc4c3=O)cc2)CC1
InChIInChI=1S/C24H28N4O2S/c1-26-11-4-12-27(14-13-26)18-7-9-19(10-8-18)28-16-25-20-15-21(31-23(20)24(28)30)22(29)17-5-2-3-6-17/h7-10,15-17H,2-6,11-14H2,1H3
InChIKeyIYKXWCLQWRFBOX-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.96
Rot. Bonds4

About 6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one

6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 24859570) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID24859570
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCN1CCCN(c2ccc(-n3cnc4cc(C(=O)C5CCCC5)sc4c3=O)cc2)CC1
InChIInChI=1S/C24H28N4O2S/c1-26-11-4-12-27(14-13-26)18-7-9-19(10-8-18)28-16-25-20-15-21(31-23(20)24(28)30)22(29)17-5-2-3-6-17/h7-10,15-17H,2-6,11-14H2,1H3
InChIKeyIYKXWCLQWRFBOX-UHFFFAOYSA-N
XLogP3.96
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 71173052
3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one
CID 143525450
5-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78107858
6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 154556044
6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 139668161
3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde
CID 76627193
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
CID 18525908
3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one
CID 71190960
N-cyclopropyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-4-(trifluoromethyl)benzamide
CID 11271381
1-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 110278091
N-cyclopentyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108505990
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one (CID 24859570) is 6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one is CN1CCCN(c2ccc(-n3cnc4cc(C(=O)C5CCCC5)sc4c3=O)cc2)CC1.
What is the InChIKey of 6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IYKXWCLQWRFBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-26-11-4-12-27(14-13-26)18-7-9-19(10-8-18)28-16-25-20-15-21(31-23(20)24(28)30)22(29)17-5-2-3-6-17/h7-10,15-17H,2-6,11-14H2,1H3.
What are the key properties of 6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one?
6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 436.58 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24859570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).