2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid

C20H22N4O2S — CID 122062007

IUPAC2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2ncnc3sc(-c4ccccc4)cc23)C1
InChIInChI=1S/C20H22N4O2S/c1-2-24(11-18(25)26)15-8-14(9-15)23-19-16-10-17(13-6-4-3-5-7-13)27-20(16)22-12-21-19/h3-7,10,12,14-15H,2,8-9,11H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyFPBUXDVSXSVATJ-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.71
Rot. Bonds7

About 2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122062007) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid
PubChem CID122062007
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2ncnc3sc(-c4ccccc4)cc23)C1
InChIInChI=1S/C20H22N4O2S/c1-2-24(11-18(25)26)15-8-14(9-15)23-19-16-10-17(13-6-4-3-5-7-13)27-20(16)22-12-21-19/h3-7,10,12,14-15H,2,8-9,11H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyFPBUXDVSXSVATJ-UHFFFAOYSA-N
XLogP3.71
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid (CID 122062007) is 2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2ncnc3sc(-c4ccccc4)cc23)C1.
What is the InChIKey of 2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is FPBUXDVSXSVATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-2-24(11-18(25)26)15-8-14(9-15)23-19-16-10-17(13-6-4-3-5-7-13)27-20(16)22-12-21-19/h3-7,10,12,14-15H,2,8-9,11H2,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 382.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122062007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).