2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide

C44H46N10O8 — CID 159472534

About 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide

2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 159472534) has the molecular formula C44H46N10O8 and a molecular weight of 842.91 g/mol. Its IUPAC name is 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide
• PubChem CID: 159472534
• Molecular Formula: C44H46N10O8
• Molecular Weight: 842.91 g/mol
• Exact Mass: 842.35
• IUPAC Name: 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide
• SMILES: CN1CC[C@@](O)(C#Cc2cccc(-c3nc(N[C@@H]4CCOC4)cc(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(N[C@H]4CCOC4)cc(C(N)=O)n3)c2)C1=O
• InChI: InChI=1S/2C22H23N5O4/c2*1-27-9-8-22(30,21(27)29)7-5-14-3-2-4-15(11-14)20-25-17(19(23)28)12-18(26-20)24-16-6-10-31-13-16/h2*2-4,11-12,16,30H,6,8-10,13H2,1H3,(H2,23,28)(H,24,25,26)/t16-,22+;16-,22-/m10/s1
• InChIKey: LVZFPPIRCXYHGV-DDYAASTFSA-N
• XLogP: 0.78
• TPSA: 261.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.91
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide?

The IUPAC name of 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide (CID 159472534) is 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide is CN1CC[C@@](O)(C#Cc2cccc(-c3nc(N[C@@H]4CCOC4)cc(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(N[C@H]4CCOC4)cc(C(N)=O)n3)c2)C1=O.

What is the InChIKey of 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide?

The InChIKey is LVZFPPIRCXYHGV-DDYAASTFSA-N. The full InChI is InChI=1S/2C22H23N5O4/c2*1-27-9-8-22(30,21(27)29)7-5-14-3-2-4-15(11-14)20-25-17(19(23)28)12-18(26-20)24-16-6-10-31-13-16/h2*2-4,11-12,16,30H,6,8-10,13H2,1H3,(H2,23,28)(H,24,25,26)/t16-,22+;16-,22-/m10/s1.

What are the key properties of 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide?

2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 842.91 g/mol, XLogP of 0.78, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 159472534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).