N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide

C26H26N6O2 — CID 44570855

IUPACN-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCC(C)(O)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIInChI=1S/C26H26N6O2/c1-26(2,34)23-12-11-19(16-29-23)21-13-14-28-25(32-21)30-15-17-7-9-18(10-8-17)24(33)31-22-6-4-3-5-20(22)27/h3-14,16,34H,15,27H2,1-2H3,(H,31,33)(H,28,30,32)
InChIKeyHYNNNJMXSVQVCA-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.21
Rot. Bonds7

About N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570855) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570855
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCC(C)(O)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIInChI=1S/C26H26N6O2/c1-26(2,34)23-12-11-19(16-29-23)21-13-14-28-25(32-21)30-15-17-7-9-18(10-8-17)24(33)31-22-6-4-3-5-20(22)27/h3-14,16,34H,15,27H2,1-2H3,(H,31,33)(H,28,30,32)
InChIKeyHYNNNJMXSVQVCA-UHFFFAOYSA-N
XLogP4.21
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]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 N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570855) is N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide is CC(C)(O)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is HYNNNJMXSVQVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-26(2,34)23-12-11-19(16-29-23)21-13-14-28-25(32-21)30-15-17-7-9-18(10-8-17)24(33)31-22-6-4-3-5-20(22)27/h3-14,16,34H,15,27H2,1-2H3,(H,31,33)(H,28,30,32).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).