N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

C29H33N5O5 — CID 137478464

About N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 137478464) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• PubChem CID: 137478464
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• SMILES: COc1cccc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4ccnc(NC5CCOCC5)n4)cc3C2=O)c1
• InChI: InChI=1S/C29H33N5O5/c1-18(27(36)32-26(17-35)19-4-3-5-23(14-19)38-2)34-16-21-7-6-20(15-24(21)28(34)37)25-8-11-30-29(33-25)31-22-9-12-39-13-10-22/h3-8,11,14-15,18,22,26,35H,9-10,12-13,16-17H2,1-2H3,(H,32,36)(H,30,31,33)
• InChIKey: IMMMWQXZFHBWGB-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The IUPAC name of N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 137478464) is N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

What is the SMILES notation for N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The canonical SMILES for N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is COc1cccc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4ccnc(NC5CCOCC5)n4)cc3C2=O)c1.

What is the InChIKey of N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The InChIKey is IMMMWQXZFHBWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-18(27(36)32-26(17-35)19-4-3-5-23(14-19)38-2)34-16-21-7-6-20(15-24(21)28(34)37)25-8-11-30-29(33-25)31-22-9-12-39-13-10-22/h3-8,11,14-15,18,22,26,35H,9-10,12-13,16-17H2,1-2H3,(H,32,36)(H,30,31,33).

What are the key properties of N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 531.61 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 137478464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).