2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C18H19N5O2S — CID 156555347

IUPAC2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c2scc(C#N)c2n1
InChIInChI=1S/C18H19N5O2S/c1-9-2-3-23(9)18-20-15-10(5-19)8-26-16(15)17(21-18)22-6-12-11(4-14(24)25)13(12)7-22/h8-9,11-13H,2-4,6-7H2,1H3,(H,24,25)/t9-,11?,12-,13+/m0/s1
InChIKeyKHGMKNMBAYEFLQ-SMHCIBLRSA-N
MW369.45 g/mol
LogP2.32
Rot. Bonds4

About 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 156555347) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID156555347
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c2scc(C#N)c2n1
InChIInChI=1S/C18H19N5O2S/c1-9-2-3-23(9)18-20-15-10(5-19)8-26-16(15)17(21-18)22-6-12-11(4-14(24)25)13(12)7-22/h8-9,11-13H,2-4,6-7H2,1H3,(H,24,25)/t9-,11?,12-,13+/m0/s1
InChIKeyKHGMKNMBAYEFLQ-SMHCIBLRSA-N
XLogP2.32
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 156555347) is 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c2scc(C#N)c2n1.
What is the InChIKey of 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is KHGMKNMBAYEFLQ-SMHCIBLRSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-9-2-3-23(9)18-20-15-10(5-19)8-26-16(15)17(21-18)22-6-12-11(4-14(24)25)13(12)7-22/h8-9,11-13H,2-4,6-7H2,1H3,(H,24,25)/t9-,11?,12-,13+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 369.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[7-cyano-2-[(2S)-2-methylazetidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 156555347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).