(3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

C24H25N7O3S — CID 177281704

About (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 177281704) has the molecular formula C24H25N7O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 177281704
• Molecular Formula: C24H25N7O3S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.17
• IUPAC Name: (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: CCn1cc(Nc2nccc(-c3csc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)n3)n2)c(OC)n1
• InChI: InChI=1S/C24H25N7O3S/c1-4-31-13-18(20(29-31)34-3)28-23-25-10-8-17(27-23)19-14-35-21(26-19)15-6-5-7-16(12-15)24(33)9-11-30(2)22(24)32/h5-8,10,12-14,33H,4,9,11H2,1-3H3,(H,25,27,28)/t24-/m1/s1
• InChIKey: KEBHKSDWWIGJLD-XMMPIXPASA-N
• XLogP: 3.29
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 177281704) is (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is CCn1cc(Nc2nccc(-c3csc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)n3)n2)c(OC)n1.

What is the InChIKey of (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is KEBHKSDWWIGJLD-XMMPIXPASA-N. The full InChI is InChI=1S/C24H25N7O3S/c1-4-31-13-18(20(29-31)34-3)28-23-25-10-8-17(27-23)19-14-35-21(26-19)15-6-5-7-16(12-15)24(33)9-11-30(2)22(24)32/h5-8,10,12-14,33H,4,9,11H2,1-3H3,(H,25,27,28)/t24-/m1/s1.

What are the key properties of (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

(3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 491.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 177281704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).