8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

C30H24N6O2S — CID 71235850

About 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71235850) has the molecular formula C30H24N6O2S and a molecular weight of 532.63 g/mol. Its IUPAC name is 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 71235850
• Molecular Formula: C30H24N6O2S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.17
• IUPAC Name: 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
• SMILES: C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3cnc4c(c3)CCCO4)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H24N6O2S/c1-18(35-27-26-29(33-16-32-27)39-17-34-26)24-14-19-7-5-11-23(21-13-20-8-6-12-38-28(20)31-15-21)25(19)30(37)36(24)22-9-3-2-4-10-22/h2-5,7,9-11,13-18H,6,8,12H2,1H3,(H,32,33,35)/t18-/m0/s1
• InChIKey: VQWGXJHINGEDFF-SFHVURJKSA-N
• XLogP: 5.95
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

The IUPAC name of 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 71235850) is 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

What is the SMILES notation for 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

The canonical SMILES for 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3cnc4c(c3)CCCO4)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is VQWGXJHINGEDFF-SFHVURJKSA-N. The full InChI is InChI=1S/C30H24N6O2S/c1-18(35-27-26-29(33-16-32-27)39-17-34-26)24-14-19-7-5-11-23(21-13-20-8-6-12-38-28(20)31-15-21)25(19)30(37)36(24)22-9-3-2-4-10-22/h2-5,7,9-11,13-18H,6,8,12H2,1H3,(H,32,33,35)/t18-/m0/s1.

What are the key properties of 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 532.63 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71235850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).