(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one

C23H23N5O3S — CID 170573991

About (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (PubChem CID 170573991) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
• PubChem CID: 170573991
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
• SMILES: CN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(NC5[C@H]6COC[C@@H]56)n4)cs3)c2)C1=O
• InChI: InChI=1S/C23H23N5O3S/c1-28-8-6-23(30,21(28)29)14-4-2-3-13(9-14)20-25-18(12-32-20)17-5-7-24-22(26-17)27-19-15-10-31-11-16(15)19/h2-5,7,9,12,15-16,19,30H,6,8,10-11H2,1H3,(H,24,26,27)/t15-,16+,19?,23-/m1/s1
• InChIKey: XZXRHVOYEZZZTG-KZIFUIKASA-N
• XLogP: 2.37
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?

The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (CID 170573991) is (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?

The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(NC5[C@H]6COC[C@@H]56)n4)cs3)c2)C1=O.

What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?

The InChIKey is XZXRHVOYEZZZTG-KZIFUIKASA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-28-8-6-23(30,21(28)29)14-4-2-3-13(9-14)20-25-18(12-32-20)17-5-7-24-22(26-17)27-19-15-10-31-11-16(15)19/h2-5,7,9,12,15-16,19,30H,6,8,10-11H2,1H3,(H,24,26,27)/t15-,16+,19?,23-/m1/s1.

What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?

(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one has a molecular weight of 449.54 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 170573991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).