2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide

C29H24N8O2 — CID 44572429

IUPAC2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C29H24N8O2/c1-18-8-10-22(13-26(18)37-29-33-16-21(17-34-29)19-5-4-12-31-14-19)35-27(38)20-9-11-25(32-15-20)28(39)36-24-7-3-2-6-23(24)30/h2-17H,30H2,1H3,(H,35,38)(H,36,39)(H,33,34,37)
InChIKeyVCASEALJISDVCZ-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.07
Rot. Bonds7

About 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide

2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide (PubChem CID 44572429) has the molecular formula C29H24N8O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide
PubChem CID44572429
Molecular FormulaC29H24N8O2
Molecular Weight516.57 g/mol
Exact Mass516.20
IUPAC Name2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C29H24N8O2/c1-18-8-10-22(13-26(18)37-29-33-16-21(17-34-29)19-5-4-12-31-14-19)35-27(38)20-9-11-25(32-15-20)28(39)36-24-7-3-2-6-23(24)30/h2-17H,30H2,1H3,(H,35,38)(H,36,39)(H,33,34,37)
InChIKeyVCASEALJISDVCZ-UHFFFAOYSA-N
XLogP5.07
TPSA147.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide?
The IUPAC name of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide (CID 44572429) is 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide?
The canonical SMILES for 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide is Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)cn1.
What is the InChIKey of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide?
The InChIKey is VCASEALJISDVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O2/c1-18-8-10-22(13-26(18)37-29-33-16-21(17-34-29)19-5-4-12-31-14-19)35-27(38)20-9-11-25(32-15-20)28(39)36-24-7-3-2-6-23(24)30/h2-17H,30H2,1H3,(H,35,38)(H,36,39)(H,33,34,37).
What are the key properties of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide?
2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide has a molecular weight of 516.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 44572429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).