tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate

C22H33N5O3S — CID 21062835

IUPACtert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate
SMILESCCc1cc2c(N3CCN(C(=O)CCCCNC(=O)OC(C)(C)C)CC3)ncnc2s1
InChIInChI=1S/C22H33N5O3S/c1-5-16-14-17-19(24-15-25-20(17)31-16)27-12-10-26(11-13-27)18(28)8-6-7-9-23-21(29)30-22(2,3)4/h14-15H,5-13H2,1-4H3,(H,23,29)
InChIKeyPFDGXMZXWLGYMX-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.60
Rot. Bonds7

About tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate

tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate (PubChem CID 21062835) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate
PubChem CID21062835
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Nametert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate
SMILESCCc1cc2c(N3CCN(C(=O)CCCCNC(=O)OC(C)(C)C)CC3)ncnc2s1
InChIInChI=1S/C22H33N5O3S/c1-5-16-14-17-19(24-15-25-20(17)31-16)27-12-10-26(11-13-27)18(28)8-6-7-9-23-21(29)30-22(2,3)4/h14-15H,5-13H2,1-4H3,(H,23,29)
InChIKeyPFDGXMZXWLGYMX-UHFFFAOYSA-N
XLogP3.60
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate with MolForge

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Related Compounds

N-butyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 21062804
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indol-1-ylpentan-1-one
CID 21062655
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 161348716
5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 142220550
3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 39073149
1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione
CID 142220406
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 21062625
1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 39072810
tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 51217256
1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 39072808
2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 39073145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate (CID 21062835) is tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate is CCc1cc2c(N3CCN(C(=O)CCCCNC(=O)OC(C)(C)C)CC3)ncnc2s1.
What is the InChIKey of tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate?
The InChIKey is PFDGXMZXWLGYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-5-16-14-17-19(24-15-25-20(17)31-16)27-12-10-26(11-13-27)18(28)8-6-7-9-23-21(29)30-22(2,3)4/h14-15H,5-13H2,1-4H3,(H,23,29).
What are the key properties of tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate?
tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate has a molecular weight of 447.61 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate is sourced from PubChem (CID 21062835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).