ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide

C44H41N9O7 — CID 159310904

About ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide

ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 159310904) has the molecular formula C44H41N9O7 and a molecular weight of 807.87 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide
• PubChem CID: 159310904
• Molecular Formula: C44H41N9O7
• Molecular Weight: 807.87 g/mol
• Exact Mass: 807.31
• IUPAC Name: ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide
• SMILES: CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc2c1ccn2C.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccn(C)c4n3)c2)C1=O
• InChI: InChI=1S/C23H22N4O4.C21H19N5O3/c1-4-31-21(28)18-17-9-12-26(2)20(17)25-19(24-18)16-7-5-6-15(14-16)8-10-23(30)11-13-27(3)22(23)29;1-25-10-7-15-16(17(22)27)23-18(24-19(15)25)14-5-3-4-13(12-14)6-8-21(29)9-11-26(2)20(21)28/h5-7,9,12,14,30H,4,11,13H2,1-3H3;3-5,7,10,12,29H,9,11H2,1-2H3,(H2,22,27)/t23-;21-/m00/s1
• InChIKey: LCNJWNNGXSLUEX-IECDAOIRSA-N
• XLogP: 2.44
• TPSA: 211.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.87
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide?

The IUPAC name of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 159310904) is ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide.

What is the SMILES notation for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide?

The canonical SMILES for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide is CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc2c1ccn2C.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccn(C)c4n3)c2)C1=O.

What is the InChIKey of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide?

The InChIKey is LCNJWNNGXSLUEX-IECDAOIRSA-N. The full InChI is InChI=1S/C23H22N4O4.C21H19N5O3/c1-4-31-21(28)18-17-9-12-26(2)20(17)25-19(24-18)16-7-5-6-15(14-16)8-10-23(30)11-13-27(3)22(23)29;1-25-10-7-15-16(17(22)27)23-18(24-19(15)25)14-5-3-4-13(12-14)6-8-21(29)9-11-26(2)20(21)28/h5-7,9,12,14,30H,4,11,13H2,1-3H3;3-5,7,10,12,29H,9,11H2,1-2H3,(H2,22,27)/t23-;21-/m00/s1.

What are the key properties of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide?

ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 807.87 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 159310904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).