7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide

C26H31N7O3 — CID 177374022

IUPAC7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
SMILESCc1c2ccc(Nc3ccnc(Nc4ccc(OCCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIInChI=1S/C26H31N7O3/c1-18-22-13-10-20(17-23(22)31-33(18)2)28-24-14-15-27-26(30-24)29-19-8-11-21(12-9-19)36-16-6-4-3-5-7-25(34)32-35/h8-15,17,35H,3-7,16H2,1-2H3,(H,32,34)(H2,27,28,29,30)
InChIKeyLQAMNACDVZLTDL-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.99
Rot. Bonds12

About 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide

7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide (PubChem CID 177374022) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
PubChem CID177374022
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
SMILESCc1c2ccc(Nc3ccnc(Nc4ccc(OCCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIInChI=1S/C26H31N7O3/c1-18-22-13-10-20(17-23(22)31-33(18)2)28-24-14-15-27-26(30-24)29-19-8-11-21(12-9-19)36-16-6-4-3-5-7-25(34)32-35/h8-15,17,35H,3-7,16H2,1-2H3,(H,32,34)(H2,27,28,29,30)
InChIKeyLQAMNACDVZLTDL-UHFFFAOYSA-N
XLogP4.99
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide 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 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide (CID 177374022) is 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide is Cc1c2ccc(Nc3ccnc(Nc4ccc(OCCCCCCC(=O)NO)cc4)n3)cc2nn1C.
What is the InChIKey of 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
The InChIKey is LQAMNACDVZLTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-18-22-13-10-20(17-23(22)31-33(18)2)28-24-14-15-27-26(30-24)29-19-8-11-21(12-9-19)36-16-6-4-3-5-7-25(34)32-35/h8-15,17,35H,3-7,16H2,1-2H3,(H,32,34)(H2,27,28,29,30).
What are the key properties of 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide has a molecular weight of 489.58 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-2-yl]amino]phenoxy]-N-hydroxyheptanamide is sourced from PubChem (CID 177374022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).