1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

C38H49N13O5S — CID 118519823

IUPAC1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESNc1ncnc2c1c(C(=O)Nc1nc3ccccc3o1)nn2[C@@H]1CCCN(C(=O)/C=C/CN2CCN(CCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)C1
InChIInChI=1S/C38H49N13O5S/c39-34-31-33(36(54)46-38-44-25-8-1-2-9-27(25)56-38)47-51(35(31)42-23-41-34)24-7-5-15-50(21-24)30(53)12-6-14-48-17-19-49(20-18-48)16-13-40-29(52)11-4-3-10-28-32-26(22-57-28)43-37(55)45-32/h1-2,6,8-9,12,23-24,26,28,32H,3-5,7,10-11,13-22H2,(H,40,52)(H2,39,41,42)(H2,43,45,55)(H,44,46,54)/b12-6+/t24-,26+,28+,32+/m1/s1
InChIKeyVDCSORUOEGTUPX-AMRHPPHNSA-N
MW799.96 g/mol
LogP1.98
Rot. Bonds14

About 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519823) has the molecular formula C38H49N13O5S and a molecular weight of 799.96 g/mol. Its IUPAC name is 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID118519823
Molecular FormulaC38H49N13O5S
Molecular Weight799.96 g/mol
Exact Mass799.37
IUPAC Name1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESNc1ncnc2c1c(C(=O)Nc1nc3ccccc3o1)nn2[C@@H]1CCCN(C(=O)/C=C/CN2CCN(CCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)C1
InChIInChI=1S/C38H49N13O5S/c39-34-31-33(36(54)46-38-44-25-8-1-2-9-27(25)56-38)47-51(35(31)42-23-41-34)24-7-5-15-50(21-24)30(53)12-6-14-48-17-19-49(20-18-48)16-13-40-29(52)11-4-3-10-28-32-26(22-57-28)43-37(55)45-32/h1-2,6,8-9,12,23-24,26,28,32H,3-5,7,10-11,13-22H2,(H,40,52)(H2,39,41,42)(H2,43,45,55)(H,44,46,54)/b12-6+/t24-,26+,28+,32+/m1/s1
InChIKeyVDCSORUOEGTUPX-AMRHPPHNSA-N
XLogP1.98
TPSA221.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.96
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-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 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519823) is 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is Nc1ncnc2c1c(C(=O)Nc1nc3ccccc3o1)nn2[C@@H]1CCCN(C(=O)/C=C/CN2CCN(CCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)C1.
What is the InChIKey of 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is VDCSORUOEGTUPX-AMRHPPHNSA-N. The full InChI is InChI=1S/C38H49N13O5S/c39-34-31-33(36(54)46-38-44-25-8-1-2-9-27(25)56-38)47-51(35(31)42-23-41-34)24-7-5-15-50(21-24)30(53)12-6-14-48-17-19-49(20-18-48)16-13-40-29(52)11-4-3-10-28-32-26(22-57-28)43-37(55)45-32/h1-2,6,8-9,12,23-24,26,28,32H,3-5,7,10-11,13-22H2,(H,40,52)(H2,39,41,42)(H2,43,45,55)(H,44,46,54)/b12-6+/t24-,26+,28+,32+/m1/s1.
What are the key properties of 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 799.96 g/mol, XLogP of 1.98, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(E)-4-[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]piperazin-1-yl]but-2-enoyl]piperidin-3-yl]-4-amino-N-(1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).