2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide

C28H32ClN7O4 — CID 129077356

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide (PubChem CID 129077356) has the molecular formula C28H32ClN7O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide
• PubChem CID: 129077356
• Molecular Formula: C28H32ClN7O4
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.22
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide
• SMILES: CNc1cccc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)n1
• InChI: InChI=1S/C28H32ClN7O4/c1-16(26(38)34-23(15-37)22-4-3-5-24(30-2)33-22)36-14-18-7-6-17(12-20(18)27(36)39)25-21(29)13-31-28(35-25)32-19-8-10-40-11-9-19/h3-7,12-13,16,19,23,37H,8-11,14-15H2,1-2H3,(H,30,33)(H,34,38)(H,31,32,35)
• InChIKey: UZIZOHOCLZOWGO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 141.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.06
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide (CID 129077356) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]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]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide is CNc1cccc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)n1.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide?

The InChIKey is UZIZOHOCLZOWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O4/c1-16(26(38)34-23(15-37)22-4-3-5-24(30-2)33-22)36-14-18-7-6-17(12-20(18)27(36)39)25-21(29)13-31-28(35-25)32-19-8-10-40-11-9-19/h3-7,12-13,16,19,23,37H,8-11,14-15H2,1-2H3,(H,30,33)(H,34,38)(H,31,32,35).

What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide has a molecular weight of 566.06 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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]-N-[2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 129077356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).