(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide

C30H33ClFN5O3 — CID 170245679

About (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide (PubChem CID 170245679) has the molecular formula C30H33ClFN5O3 and a molecular weight of 566.08 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide
• PubChem CID: 170245679
• Molecular Formula: C30H33ClFN5O3
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.23
• IUPAC Name: (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide
• SMILES: CC[C@@H](NC(=O)[C@@H](C)N1Cc2c(F)cc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(C)c1
• InChI: InChI=1S/C30H33ClFN5O3/c1-4-26(19-7-5-6-17(2)12-19)35-28(38)18(3)37-16-23-22(29(37)39)13-20(14-25(23)32)27-24(31)15-33-30(36-27)34-21-8-10-40-11-9-21/h5-7,12-15,18,21,26H,4,8-11,16H2,1-3H3,(H,35,38)(H,33,34,36)/t18-,26-/m1/s1
• InChIKey: MELHFDDALIVBIQ-WXTAPIANSA-N
• XLogP: 5.45
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide?

The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide (CID 170245679) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide.

What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide?

The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide is CC[C@@H](NC(=O)[C@@H](C)N1Cc2c(F)cc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(C)c1.

What is the InChIKey of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide?

The InChIKey is MELHFDDALIVBIQ-WXTAPIANSA-N. The full InChI is InChI=1S/C30H33ClFN5O3/c1-4-26(19-7-5-6-17(2)12-19)35-28(38)18(3)37-16-23-22(29(37)39)13-20(14-25(23)32)27-24(31)15-33-30(36-27)34-21-8-10-40-11-9-21/h5-7,12-15,18,21,26H,4,8-11,16H2,1-3H3,(H,35,38)(H,33,34,36)/t18-,26-/m1/s1.

What are the key properties of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide?

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide has a molecular weight of 566.08 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide is sourced from PubChem (CID 170245679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).