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

C32H34N8O3 — CID 121293517

IUPAC4-amino-7-[(3R)-1-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCC(C)N(C)C/C=C/C(=O)N1CC[C@@H](n2cc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C32H34N8O3/c1-20(2)38(3)14-7-10-27(41)39-15-13-23(17-39)40-18-24(28-29(33)34-19-35-30(28)40)31(42)37-32-36-25-16-22(11-12-26(25)43-32)21-8-5-4-6-9-21/h4-12,16,18-20,23H,13-15,17H2,1-3H3,(H2,33,34,35)(H,36,37,42)/b10-7+/t23-/m1/s1
InChIKeyFWCMAZYUSLLCTJ-BWAMLYQTSA-N
MW578.68 g/mol
LogP4.74
Rot. Bonds8

About 4-amino-7-[(3R)-1-[(E)-4-[methyl(propan-2-yl)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-[methyl(propan-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 121293517) has the molecular formula C32H34N8O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is 4-amino-7-[(3R)-1-[(E)-4-[methyl(propan-2-yl)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-[methyl(propan-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID121293517
Molecular FormulaC32H34N8O3
Molecular Weight578.68 g/mol
Exact Mass578.28
IUPAC Name4-amino-7-[(3R)-1-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCC(C)N(C)C/C=C/C(=O)N1CC[C@@H](n2cc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C32H34N8O3/c1-20(2)38(3)14-7-10-27(41)39-15-13-23(17-39)40-18-24(28-29(33)34-19-35-30(28)40)31(42)37-32-36-25-16-22(11-12-26(25)43-32)21-8-5-4-6-9-21/h4-12,16,18-20,23H,13-15,17H2,1-3H3,(H2,33,34,35)(H,36,37,42)/b10-7+/t23-/m1/s1
InChIKeyFWCMAZYUSLLCTJ-BWAMLYQTSA-N
XLogP4.74
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-[methyl(propan-2-yl)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-[methyl(propan-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 121293517) is 4-amino-7-[(3R)-1-[(E)-4-[methyl(propan-2-yl)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-[methyl(propan-2-yl)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-[methyl(propan-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is CC(C)N(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-[methyl(propan-2-yl)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 FWCMAZYUSLLCTJ-BWAMLYQTSA-N. The full InChI is InChI=1S/C32H34N8O3/c1-20(2)38(3)14-7-10-27(41)39-15-13-23(17-39)40-18-24(28-29(33)34-19-35-30(28)40)31(42)37-32-36-25-16-22(11-12-26(25)43-32)21-8-5-4-6-9-21/h4-12,16,18-20,23H,13-15,17H2,1-3H3,(H2,33,34,35)(H,36,37,42)/b10-7+/t23-/m1/s1.
What are the key properties of 4-amino-7-[(3R)-1-[(E)-4-[methyl(propan-2-yl)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-[methyl(propan-2-yl)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 578.68 g/mol, XLogP of 4.74, 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-[methyl(propan-2-yl)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 121293517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).