(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide

C29H28ClN7O5 — CID 129078138

About (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide (PubChem CID 129078138) has the molecular formula C29H28ClN7O5 and a molecular weight of 590.04 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
• PubChem CID: 129078138
• Molecular Formula: C29H28ClN7O5
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.18
• IUPAC Name: (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
• SMILES: COc1cc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](CO)c3ccnc(OC)c3)C4)n2)ccn1
• InChI: InChI=1S/C29H28ClN7O5/c1-16(27(39)35-23(15-38)17-6-8-31-24(11-17)41-2)37-14-19-5-4-18(10-21(19)28(37)40)26-22(30)13-33-29(36-26)34-20-7-9-32-25(12-20)42-3/h4-13,16,23,38H,14-15H2,1-3H3,(H,35,39)(H,32,33,34,36)/t16-,23-/m1/s1
• InChIKey: SFJVAVJYISZUIM-WAIKUNEKSA-N
• XLogP: 3.54
• TPSA: 151.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.04
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide (CID 129078138) is (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide.

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

The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide is COc1cc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](CO)c3ccnc(OC)c3)C4)n2)ccn1.

What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?

The InChIKey is SFJVAVJYISZUIM-WAIKUNEKSA-N. The full InChI is InChI=1S/C29H28ClN7O5/c1-16(27(39)35-23(15-38)17-6-8-31-24(11-17)41-2)37-14-19-5-4-18(10-21(19)28(37)40)26-22(30)13-33-29(36-26)34-20-7-9-32-25(12-20)42-3/h4-13,16,23,38H,14-15H2,1-3H3,(H,35,39)(H,32,33,34,36)/t16-,23-/m1/s1.

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

(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide has a molecular weight of 590.04 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 129078138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).