4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C31H32N8O3 — CID 121293531

IUPAC4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCCN(C)C/C=C/C(=O)N1CC[C@@H](n2cc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C31H32N8O3/c1-3-37(2)14-7-10-26(40)38-15-13-22(17-38)39-18-23(27-28(32)33-19-34-29(27)39)30(41)36-31-35-24-16-21(11-12-25(24)42-31)20-8-5-4-6-9-20/h4-12,16,18-19,22H,3,13-15,17H2,1-2H3,(H2,32,33,34)(H,35,36,41)/b10-7+/t22-/m1/s1
InChIKeyNTISBMCNVWOXOY-HWWNHIDJSA-N
MW564.65 g/mol
LogP4.36
Rot. Bonds8

About 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 121293531) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID121293531
Molecular FormulaC31H32N8O3
Molecular Weight564.65 g/mol
Exact Mass564.26
IUPAC Name4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCCN(C)C/C=C/C(=O)N1CC[C@@H](n2cc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C31H32N8O3/c1-3-37(2)14-7-10-26(40)38-15-13-22(17-38)39-18-23(27-28(32)33-19-34-29(27)39)30(41)36-31-35-24-16-21(11-12-25(24)42-31)20-8-5-4-6-9-20/h4-12,16,18-19,22H,3,13-15,17H2,1-2H3,(H2,32,33,34)(H,35,36,41)/b10-7+/t22-/m1/s1
InChIKeyNTISBMCNVWOXOY-HWWNHIDJSA-N
XLogP4.36
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 121293531) is 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is CCN(C)C/C=C/C(=O)N1CC[C@@H](n2cc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is NTISBMCNVWOXOY-HWWNHIDJSA-N. The full InChI is InChI=1S/C31H32N8O3/c1-3-37(2)14-7-10-26(40)38-15-13-22(17-38)39-18-23(27-28(32)33-19-34-29(27)39)30(41)36-31-35-24-16-21(11-12-25(24)42-31)20-8-5-4-6-9-20/h4-12,16,18-19,22H,3,13-15,17H2,1-2H3,(H2,32,33,34)(H,35,36,41)/b10-7+/t22-/m1/s1.
What are the key properties of 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 564.65 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(3R)-1-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 121293531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).