[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone

C22H19ClF2N6OS — CID 69097772

About [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone

[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 69097772) has the molecular formula C22H19ClF2N6OS and a molecular weight of 488.95 g/mol. Its IUPAC name is [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
• PubChem CID: 69097772
• Molecular Formula: C22H19ClF2N6OS
• Molecular Weight: 488.95 g/mol
• Exact Mass: 488.10
• IUPAC Name: [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
• SMILES: C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C22H19ClF2N6OS/c1-12(29-19-18-20(27-10-26-19)33-11-28-18)15-9-13-3-2-4-14(23)16(13)17(30-15)21(32)31-7-5-22(24,25)6-8-31/h2-4,9-12H,5-8H2,1H3,(H,26,27,29)/t12-/m0/s1
• InChIKey: OYZOTGCEDUXFQC-LBPRGKRZSA-N
• XLogP: 5.33
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.95
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?

The IUPAC name of [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 69097772) is [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone.

What is the SMILES notation for [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?

The canonical SMILES for [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone is C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)CC2)n1.

What is the InChIKey of [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?

The InChIKey is OYZOTGCEDUXFQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19ClF2N6OS/c1-12(29-19-18-20(27-10-26-19)33-11-28-18)15-9-13-3-2-4-14(23)16(13)17(30-15)21(32)31-7-5-22(24,25)6-8-31/h2-4,9-12H,5-8H2,1H3,(H,26,27,29)/t12-/m0/s1.

What are the key properties of [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?

[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 488.95 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 69097772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).