(3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one

C21H21N9O2 — CID 170405441

About (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one (PubChem CID 170405441) has the molecular formula C21H21N9O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one
• PubChem CID: 170405441
• Molecular Formula: C21H21N9O2
• Molecular Weight: 431.46 g/mol
• Exact Mass: 431.18
• IUPAC Name: (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one
• SMILES: CN1CC[C@@](O)(c2cncc(-c3ccn(-c4ccnc(Nc5ccn(C)n5)n4)n3)c2)C1=O
• InChI: InChI=1S/C21H21N9O2/c1-28-10-6-21(32,19(28)31)15-11-14(12-22-13-15)16-4-9-30(26-16)18-3-7-23-20(25-18)24-17-5-8-29(2)27-17/h3-5,7-9,11-13,32H,6,10H2,1-2H3,(H,23,24,25,27)/t21-/m1/s1
• InChIKey: CRWRLLFDPJLXEU-OAQYLSRUSA-N
• XLogP: 1.25
• TPSA: 126.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.46
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one?

The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one (CID 170405441) is (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one.

What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one?

The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cncc(-c3ccn(-c4ccnc(Nc5ccn(C)n5)n4)n3)c2)C1=O.

What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one?

The InChIKey is CRWRLLFDPJLXEU-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21N9O2/c1-28-10-6-21(32,19(28)31)15-11-14(12-22-13-15)16-4-9-30(26-16)18-3-7-23-20(25-18)24-17-5-8-29(2)27-17/h3-5,7-9,11-13,32H,6,10H2,1-2H3,(H,23,24,25,27)/t21-/m1/s1.

What are the key properties of (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one?

(3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one has a molecular weight of 431.46 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-1-methyl-3-[5-[1-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]-3-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 170405441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).