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

C29H26ClFN6O5 — CID 129078382

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

2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (PubChem CID 129078382) has the molecular formula C29H26ClFN6O5 and a molecular weight of 593.02 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
• PubChem CID: 129078382
• Molecular Formula: C29H26ClFN6O5
• Molecular Weight: 593.02 g/mol
• Exact Mass: 592.16
• IUPAC Name: 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
• SMILES: COc1cc(F)cc(C(CO)NC(=O)CN2Cc3ccc(-c4nc(Nc5ccnc(OC)c5)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C29H26ClFN6O5/c1-41-21-8-18(7-19(31)10-21)24(15-38)35-25(39)14-37-13-17-4-3-16(9-22(17)28(37)40)27-23(30)12-33-29(36-27)34-20-5-6-32-26(11-20)42-2/h3-12,24,38H,13-15H2,1-2H3,(H,35,39)(H,32,33,34,36)
• InChIKey: DGWJLCRYVXJDSR-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 138.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.02
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (CID 129078382) is 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide.

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

The canonical SMILES for 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is COc1cc(F)cc(C(CO)NC(=O)CN2Cc3ccc(-c4nc(Nc5ccnc(OC)c5)ncc4Cl)cc3C2=O)c1.

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

The InChIKey is DGWJLCRYVXJDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O5/c1-41-21-8-18(7-19(31)10-21)24(15-38)35-25(39)14-37-13-17-4-3-16(9-22(17)28(37)40)27-23(30)12-33-29(36-27)34-20-5-6-32-26(11-20)42-2/h3-12,24,38H,13-15H2,1-2H3,(H,35,39)(H,32,33,34,36).

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

2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 593.02 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 129078382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).