2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid

C17H20N4O2S — CID 156555356

IUPAC2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC3CC(=O)O)C2)c2ccsc2n1
InChIInChI=1S/C17H20N4O2S/c1-10-2-4-21(10)16-18-14(12-3-5-24-15(12)19-16)20-8-17(9-20)7-11(17)6-13(22)23/h3,5,10-11H,2,4,6-9H2,1H3,(H,22,23)/t10-,11?/m0/s1
InChIKeyLKUBWTNJWFJAOJ-VUWPPUDQSA-N
MW344.44 g/mol
LogP2.59
Rot. Bonds4

About 2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid

2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid (PubChem CID 156555356) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid
PubChem CID156555356
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC3CC(=O)O)C2)c2ccsc2n1
InChIInChI=1S/C17H20N4O2S/c1-10-2-4-21(10)16-18-14(12-3-5-24-15(12)19-16)20-8-17(9-20)7-11(17)6-13(22)23/h3,5,10-11H,2,4,6-9H2,1H3,(H,22,23)/t10-,11?/m0/s1
InChIKeyLKUBWTNJWFJAOJ-VUWPPUDQSA-N
XLogP2.59
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid (CID 156555356) is 2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid is C[C@H]1CCN1c1nc(N2CC3(CC3CC(=O)O)C2)c2ccsc2n1.
What is the InChIKey of 2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid?
The InChIKey is LKUBWTNJWFJAOJ-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-10-2-4-21(10)16-18-14(12-3-5-24-15(12)19-16)20-8-17(9-20)7-11(17)6-13(22)23/h3,5,10-11H,2,4,6-9H2,1H3,(H,22,23)/t10-,11?/m0/s1.
What are the key properties of 2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid?
2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid has a molecular weight of 344.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid is sourced from PubChem (CID 156555356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).