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

C28H30ClN5O5 — CID 129077215

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]propanamide (PubChem CID 129077215) has the molecular formula C28H30ClN5O5 and a molecular weight of 552.03 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]propanamide
• PubChem CID: 129077215
• Molecular Formula: C28H30ClN5O5
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.19
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]propanamide
• SMILES: C[C@@H](NC(=O)C(CO)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(O)c1
• InChI: InChI=1S/C28H30ClN5O5/c1-16(17-3-2-4-21(36)11-17)31-26(37)24(15-35)34-14-19-6-5-18(12-22(19)27(34)38)25-23(29)13-30-28(33-25)32-20-7-9-39-10-8-20/h2-6,11-13,16,20,24,35-36H,7-10,14-15H2,1H3,(H,31,37)(H,30,32,33)/t16-,24?/m1/s1
• InChIKey: CJSXPILDBOSISR-YAOANENCSA-N
• XLogP: 3.29
• TPSA: 136.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]propanamide (CID 129077215) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]propanamide.

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

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]propanamide is C[C@@H](NC(=O)C(CO)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(O)c1.

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

The InChIKey is CJSXPILDBOSISR-YAOANENCSA-N. The full InChI is InChI=1S/C28H30ClN5O5/c1-16(17-3-2-4-21(36)11-17)31-26(37)24(15-35)34-14-19-6-5-18(12-22(19)27(34)38)25-23(29)13-30-28(33-25)32-20-7-9-39-10-8-20/h2-6,11-13,16,20,24,35-36H,7-10,14-15H2,1H3,(H,31,37)(H,30,32,33)/t16-,24?/m1/s1.

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]propanamide has a molecular weight of 552.03 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]propanamide is sourced from PubChem (CID 129077215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).