azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone

C21H31N5OS — CID 6617227

IUPACazepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCCCN1CCN(c2ncnc3sc(C(=O)N4CCCCCC4)c(C)c23)CC1
InChIInChI=1S/C21H31N5OS/c1-3-8-24-11-13-25(14-12-24)19-17-16(2)18(28-20(17)23-15-22-19)21(27)26-9-6-4-5-7-10-26/h15H,3-14H2,1-2H3
InChIKeyIHPQLOSJORBIQH-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.55
Rot. Bonds4

About azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone

azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 6617227) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID6617227
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Nameazepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCCCN1CCN(c2ncnc3sc(C(=O)N4CCCCCC4)c(C)c23)CC1
InChIInChI=1S/C21H31N5OS/c1-3-8-24-11-13-25(14-12-24)19-17-16(2)18(28-20(17)23-15-22-19)21(27)26-9-6-4-5-7-10-26/h15H,3-14H2,1-2H3
InChIKeyIHPQLOSJORBIQH-UHFFFAOYSA-N
XLogP3.55
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone with MolForge

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Related Compounds

(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-pyrrolidin-1-ylmethanone
CID 31043286
(4-ethylpiperazin-1-yl)-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344644
5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344823
(5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-piperazin-1-ylmethanone
CID 39162441
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 4093269
2,3-dihydroindol-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344847
5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344814
[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46344660
N-(4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344796
5-methyl-N-(3-morpholin-4-ylpropyl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344805
[5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperidin-1-yl)methanone
CID 5236670
[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 4154221

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone (CID 6617227) is azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone is CCCN1CCN(c2ncnc3sc(C(=O)N4CCCCCC4)c(C)c23)CC1.
What is the InChIKey of azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is IHPQLOSJORBIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-3-8-24-11-13-25(14-12-24)19-17-16(2)18(28-20(17)23-15-22-19)21(27)26-9-6-4-5-7-10-26/h15H,3-14H2,1-2H3.
What are the key properties of azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 401.58 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 6617227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).