2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C29H30ClF2N5O5 — CID 175250210

About 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 175250210) has the molecular formula C29H30ClF2N5O5 and a molecular weight of 602.04 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
• PubChem CID: 175250210
• Molecular Formula: C29H30ClF2N5O5
• Molecular Weight: 602.04 g/mol
• Exact Mass: 601.19
• IUPAC Name: 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
• SMILES: COc1cc(F)cc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5F)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C29H30ClF2N5O5/c1-15(27(39)34-25(13-38)18-7-19(31)10-20(8-18)41-2)37-12-17-4-3-16(9-21(17)28(37)40)26-22(30)11-33-29(36-26)35-24-5-6-42-14-23(24)32/h3-4,7-11,15,23-25,38H,5-6,12-14H2,1-2H3,(H,34,39)(H,33,35,36)
• InChIKey: DVSTZVPZNVWRJU-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.04
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The IUPAC name of 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 175250210) is 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The canonical SMILES for 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5F)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The InChIKey is DVSTZVPZNVWRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O5/c1-15(27(39)34-25(13-38)18-7-19(31)10-20(8-18)41-2)37-12-17-4-3-16(9-21(17)28(37)40)26-22(30)11-33-29(36-26)35-24-5-6-42-14-23(24)32/h3-4,7-11,15,23-25,38H,5-6,12-14H2,1-2H3,(H,34,39)(H,33,35,36).

What are the key properties of 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 602.04 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 175250210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).