3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one

C27H29ClN8O2 — CID 167483665

About 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one

3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one (PubChem CID 167483665) has the molecular formula C27H29ClN8O2 and a molecular weight of 533.04 g/mol. Its IUPAC name is 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one
• PubChem CID: 167483665
• Molecular Formula: C27H29ClN8O2
• Molecular Weight: 533.04 g/mol
• Exact Mass: 532.21
• IUPAC Name: 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one
• SMILES: CC(C)c1ccc(N2C[C@H](N3CCOC3=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cn(C)nc4Cl)n3)cc12
• InChI: InChI=1S/C27H29ClN8O2/c1-15(2)17-5-6-21(36-14-22(16(36)3)35-9-10-38-27(35)37)19-12-30-24(11-18(17)19)31-23-7-8-29-26(32-23)20-13-34(4)33-25(20)28/h5-8,11-13,15-16,22H,9-10,14H2,1-4H3,(H,29,30,31,32)/t16-,22+/m1/s1
• InChIKey: OYZHBALGWOCLIG-ZHRRBRCNSA-N
• XLogP: 4.97
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.04
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one (CID 167483665) is 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one is CC(C)c1ccc(N2C[C@H](N3CCOC3=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cn(C)nc4Cl)n3)cc12.

What is the InChIKey of 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one?

The InChIKey is OYZHBALGWOCLIG-ZHRRBRCNSA-N. The full InChI is InChI=1S/C27H29ClN8O2/c1-15(2)17-5-6-21(36-14-22(16(36)3)35-9-10-38-27(35)37)19-12-30-24(11-18(17)19)31-23-7-8-29-26(32-23)20-13-34(4)33-25(20)28/h5-8,11-13,15-16,22H,9-10,14H2,1-4H3,(H,29,30,31,32)/t16-,22+/m1/s1.

What are the key properties of 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one?

3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one has a molecular weight of 533.04 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 167483665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).