4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C28H32N8O3S — CID 118623249

IUPAC4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)/C=C/CN(C)C)C5)c34)cc2)s1
InChIInChI=1S/C28H32N8O3S/c1-18-16-30-28(40-18)32-27(38)19-8-10-21(11-9-19)39-22-12-13-29-25-24(22)26(34-33-25)31-20-6-4-15-36(17-20)23(37)7-5-14-35(2)3/h5,7-13,16,20H,4,6,14-15,17H2,1-3H3,(H,30,32,38)(H2,29,31,33,34)/b7-5+/t20-/m1/s1
InChIKeyMIAPJVHJNIBBFL-ZEZYUPADSA-N
MW560.68 g/mol
LogP4.29
Rot. Bonds9

About 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 118623249) has the molecular formula C28H32N8O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID118623249
Molecular FormulaC28H32N8O3S
Molecular Weight560.68 g/mol
Exact Mass560.23
IUPAC Name4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)/C=C/CN(C)C)C5)c34)cc2)s1
InChIInChI=1S/C28H32N8O3S/c1-18-16-30-28(40-18)32-27(38)19-8-10-21(11-9-19)39-22-12-13-29-25-24(22)26(34-33-25)31-20-6-4-15-36(17-20)23(37)7-5-14-35(2)3/h5,7-13,16,20H,4,6,14-15,17H2,1-3H3,(H,30,32,38)(H2,29,31,33,34)/b7-5+/t20-/m1/s1
InChIKeyMIAPJVHJNIBBFL-ZEZYUPADSA-N
XLogP4.29
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide 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-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 118623249) is 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)/C=C/CN(C)C)C5)c34)cc2)s1.
What is the InChIKey of 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is MIAPJVHJNIBBFL-ZEZYUPADSA-N. The full InChI is InChI=1S/C28H32N8O3S/c1-18-16-30-28(40-18)32-27(38)19-8-10-21(11-9-19)39-22-12-13-29-25-24(22)26(34-33-25)31-20-6-4-15-36(17-20)23(37)7-5-14-35(2)3/h5,7-13,16,20H,4,6,14-15,17H2,1-3H3,(H,30,32,38)(H2,29,31,33,34)/b7-5+/t20-/m1/s1.
What are the key properties of 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 560.68 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 118623249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).