[4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate

C20H23N7O3S2 — CID 129202332

IUPAC[4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate
SMILESCC1(C)COC(c2csc3nc(N)nc(N4CCN(OC(=O)Nc5ccsc5)CC4)c23)=N1
InChIInChI=1S/C20H23N7O3S2/c1-20(2)11-29-16(25-20)13-10-32-17-14(13)15(23-18(21)24-17)26-4-6-27(7-5-26)30-19(28)22-12-3-8-31-9-12/h3,8-10H,4-7,11H2,1-2H3,(H,22,28)(H2,21,23,24)
InChIKeyDCUWCSZXBWNKAJ-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.18
Rot. Bonds4

About [4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate

[4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate (PubChem CID 129202332) has the molecular formula C20H23N7O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate.

Molecular Properties

Compound Name[4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate
PubChem CID129202332
Molecular FormulaC20H23N7O3S2
Molecular Weight473.58 g/mol
Exact Mass473.13
IUPAC Name[4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate
SMILESCC1(C)COC(c2csc3nc(N)nc(N4CCN(OC(=O)Nc5ccsc5)CC4)c23)=N1
InChIInChI=1S/C20H23N7O3S2/c1-20(2)11-29-16(25-20)13-10-32-17-14(13)15(23-18(21)24-17)26-4-6-27(7-5-26)30-19(28)22-12-3-8-31-9-12/h3,8-10H,4-7,11H2,1-2H3,(H,22,28)(H2,21,23,24)
InChIKeyDCUWCSZXBWNKAJ-UHFFFAOYSA-N
XLogP3.18
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate?
The IUPAC name of [4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate (CID 129202332) is [4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate.
What is the SMILES notation for [4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate?
The canonical SMILES for [4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate is CC1(C)COC(c2csc3nc(N)nc(N4CCN(OC(=O)Nc5ccsc5)CC4)c23)=N1.
What is the InChIKey of [4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate?
The InChIKey is DCUWCSZXBWNKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S2/c1-20(2)11-29-16(25-20)13-10-32-17-14(13)15(23-18(21)24-17)26-4-6-27(7-5-26)30-19(28)22-12-3-8-31-9-12/h3,8-10H,4-7,11H2,1-2H3,(H,22,28)(H2,21,23,24).
What are the key properties of [4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate?
[4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate has a molecular weight of 473.58 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate is sourced from PubChem (CID 129202332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).