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

C29H29N9O3 — CID 118519834

IUPAC4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H29N9O3/c1-36(2)13-6-9-23(39)37-14-12-20(16-37)38-27-24(26(30)31-17-32-27)25(35-38)28(40)34-29-33-21-15-19(10-11-22(21)41-29)18-7-4-3-5-8-18/h3-11,15,17,20H,12-14,16H2,1-2H3,(H2,30,31,32)(H,33,34,40)/b9-6+/t20-/m1/s1
InChIKeyWJIJTAXDEGINAG-AQDCRGGLSA-N
MW551.61 g/mol
LogP3.36
Rot. Bonds7

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

4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519834) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID118519834
Molecular FormulaC29H29N9O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Name4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H29N9O3/c1-36(2)13-6-9-23(39)37-14-12-20(16-37)38-27-24(26(30)31-17-32-27)25(35-38)28(40)34-29-33-21-15-19(10-11-22(21)41-29)18-7-4-3-5-8-18/h3-11,15,17,20H,12-14,16H2,1-2H3,(H2,30,31,32)(H,33,34,40)/b9-6+/t20-/m1/s1
InChIKeyWJIJTAXDEGINAG-AQDCRGGLSA-N
XLogP3.36
TPSA148.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519834) is 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is WJIJTAXDEGINAG-AQDCRGGLSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-36(2)13-6-9-23(39)37-14-12-20(16-37)38-27-24(26(30)31-17-32-27)25(35-38)28(40)34-29-33-21-15-19(10-11-22(21)41-29)18-7-4-3-5-8-18/h3-11,15,17,20H,12-14,16H2,1-2H3,(H2,30,31,32)(H,33,34,40)/b9-6+/t20-/m1/s1.
What are the key properties of 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-(5-phenyl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).