(2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

C26H26Cl2N10O2 — CID 129078183

About (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

(2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 129078183) has the molecular formula C26H26Cl2N10O2 and a molecular weight of 581.47 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• PubChem CID: 129078183
• Molecular Formula: C26H26Cl2N10O2
• Molecular Weight: 581.47 g/mol
• Exact Mass: 580.16
• IUPAC Name: (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• SMILES: CNc1ccc(Cl)c([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)n1
• InChI: InChI=1S/C26H26Cl2N10O2/c1-13(22-18(27)7-8-20(29-3)33-22)32-24(39)14(2)38-12-16-6-5-15(9-17(16)25(38)40)23-19(28)10-30-26(35-23)34-21-11-31-37(4)36-21/h5-11,13-14H,12H2,1-4H3,(H,29,33)(H,32,39)(H,30,34,35,36)/t13-,14-/m1/s1
• InChIKey: BQGHNIYQXNHBGQ-ZIAGYGMSSA-N
• XLogP: 3.98
• TPSA: 142.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The IUPAC name of (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 129078183) is (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

What is the SMILES notation for (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The canonical SMILES for (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is CNc1ccc(Cl)c([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)n1.

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

The InChIKey is BQGHNIYQXNHBGQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C26H26Cl2N10O2/c1-13(22-18(27)7-8-20(29-3)33-22)32-24(39)14(2)38-12-16-6-5-15(9-17(16)25(38)40)23-19(28)10-30-26(35-23)34-21-11-31-37(4)36-21/h5-11,13-14H,12H2,1-4H3,(H,29,33)(H,32,39)(H,30,34,35,36)/t13-,14-/m1/s1.

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

(2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 581.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 129078183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).