(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide

C29H30ClN9O3 — CID 129077418

About (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide (PubChem CID 129077418) has the molecular formula C29H30ClN9O3 and a molecular weight of 588.07 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide
• PubChem CID: 129077418
• Molecular Formula: C29H30ClN9O3
• Molecular Weight: 588.07 g/mol
• Exact Mass: 587.22
• IUPAC Name: (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide
• SMILES: Cc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](CO)c3ccnc(N(C)C)c3)C4)n2)n1
• InChI: InChI=1S/C29H30ClN9O3/c1-16(27(41)35-23(15-40)18-7-9-32-25(12-18)38(3)4)39-14-20-6-5-19(11-21(20)28(39)42)26-22(30)13-33-29(37-26)36-24-8-10-31-17(2)34-24/h5-13,16,23,40H,14-15H2,1-4H3,(H,35,41)(H,31,33,34,36,37)/t16-,23-/m1/s1
• InChIKey: FFRHVTIFWRKIND-WAIKUNEKSA-N
• XLogP: 3.29
• TPSA: 149.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.07
LogP ≤ 5	3.29
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-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide?

The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide (CID 129077418) is (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide.

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

The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide is Cc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](CO)c3ccnc(N(C)C)c3)C4)n2)n1.

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

The InChIKey is FFRHVTIFWRKIND-WAIKUNEKSA-N. The full InChI is InChI=1S/C29H30ClN9O3/c1-16(27(41)35-23(15-40)18-7-9-32-25(12-18)38(3)4)39-14-20-6-5-19(11-21(20)28(39)42)26-22(30)13-33-29(37-26)36-24-8-10-31-17(2)34-24/h5-13,16,23,40H,14-15H2,1-4H3,(H,35,41)(H,31,33,34,36,37)/t16-,23-/m1/s1.

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

(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide has a molecular weight of 588.07 g/mol, XLogP of 3.29, 9 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-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129077418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).