4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

C18H26N6O2S — CID 71654910

IUPAC4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCC(C)(C)C(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIInChI=1S/C18H26N6O2S/c1-18(2,3)17(26)20-4-5-23-6-8-24(9-7-23)16-14-12(21-11-22-16)10-13(27-14)15(19)25/h10-11H,4-9H2,1-3H3,(H2,19,25)(H,20,26)
InChIKeyVFTCCJSLGAXIGU-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.07
Rot. Bonds5

About 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71654910) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71654910
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC Name4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCC(C)(C)C(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIInChI=1S/C18H26N6O2S/c1-18(2,3)17(26)20-4-5-23-6-8-24(9-7-23)16-14-12(21-11-22-16)10-13(27-14)15(19)25/h10-11H,4-9H2,1-3H3,(H2,19,25)(H,20,26)
InChIKeyVFTCCJSLGAXIGU-UHFFFAOYSA-N
XLogP1.07
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide (CID 71654910) is 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide is CC(C)(C)C(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1.
What is the InChIKey of 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is VFTCCJSLGAXIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-18(2,3)17(26)20-4-5-23-6-8-24(9-7-23)16-14-12(21-11-22-16)10-13(27-14)15(19)25/h10-11H,4-9H2,1-3H3,(H2,19,25)(H,20,26).
What are the key properties of 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71654910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).