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

C33H34N8O3 — CID 121293543

IUPAC4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESNc1ncnc2c1c(C(=O)Nc1nc3cc(-c4ccccc4)ccc3o1)cn2[C@@H]1CCN(C(=O)/C=C/CN2CCCCC2)C1
InChIInChI=1S/C33H34N8O3/c34-30-29-25(32(43)38-33-37-26-18-23(11-12-27(26)44-33)22-8-3-1-4-9-22)20-41(31(29)36-21-35-30)24-13-17-40(19-24)28(42)10-7-16-39-14-5-2-6-15-39/h1,3-4,7-12,18,20-21,24H,2,5-6,13-17,19H2,(H2,34,35,36)(H,37,38,43)/b10-7+/t24-/m1/s1
InChIKeyMGERWQZUPXCLMR-VFUOJUBFSA-N
MW590.69 g/mol
LogP4.89
Rot. Bonds7

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

4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 121293543) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID121293543
Molecular FormulaC33H34N8O3
Molecular Weight590.69 g/mol
Exact Mass590.28
IUPAC Name4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESNc1ncnc2c1c(C(=O)Nc1nc3cc(-c4ccccc4)ccc3o1)cn2[C@@H]1CCN(C(=O)/C=C/CN2CCCCC2)C1
InChIInChI=1S/C33H34N8O3/c34-30-29-25(32(43)38-33-37-26-18-23(11-12-27(26)44-33)22-8-3-1-4-9-22)20-41(31(29)36-21-35-30)24-13-17-40(19-24)28(42)10-7-16-39-14-5-2-6-15-39/h1,3-4,7-12,18,20-21,24H,2,5-6,13-17,19H2,(H2,34,35,36)(H,37,38,43)/b10-7+/t24-/m1/s1
InChIKeyMGERWQZUPXCLMR-VFUOJUBFSA-N
XLogP4.89
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 54.89
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-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 121293543) is 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is Nc1ncnc2c1c(C(=O)Nc1nc3cc(-c4ccccc4)ccc3o1)cn2[C@@H]1CCN(C(=O)/C=C/CN2CCCCC2)C1.
What is the InChIKey of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is MGERWQZUPXCLMR-VFUOJUBFSA-N. The full InChI is InChI=1S/C33H34N8O3/c34-30-29-25(32(43)38-33-37-26-18-23(11-12-27(26)44-33)22-8-3-1-4-9-22)20-41(31(29)36-21-35-30)24-13-17-40(19-24)28(42)10-7-16-39-14-5-2-6-15-39/h1,3-4,7-12,18,20-21,24H,2,5-6,13-17,19H2,(H2,34,35,36)(H,37,38,43)/b10-7+/t24-/m1/s1.
What are the key properties of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 590.69 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 121293543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).