N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide

C25H19N5O2 — CID 59198165

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3ccccc3o2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H19N5O2/c1-16-8-9-19(28-24(31)23-13-17-5-2-3-7-22(17)32-23)14-21(16)30-25-27-12-10-20(29-25)18-6-4-11-26-15-18/h2-15H,1H3,(H,28,31)(H,27,29,30)
InChIKeyQUMIDTQDXDDLST-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.59
Rot. Bonds5

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 59198165) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID59198165
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3ccccc3o2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H19N5O2/c1-16-8-9-19(28-24(31)23-13-17-5-2-3-7-22(17)32-23)14-21(16)30-25-27-12-10-20(29-25)18-6-4-11-26-15-18/h2-15H,1H3,(H,28,31)(H,27,29,30)
InChIKeyQUMIDTQDXDDLST-UHFFFAOYSA-N
XLogP5.59
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide
CID 59198128
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
4-(2-cyano-1,3-oxazol-5-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25124216
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 71304469
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
4-chlorobenzoyl chloride;4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methane;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 159152578
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
(E)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 71301684
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide (CID 59198165) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is QUMIDTQDXDDLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c1-16-8-9-19(28-24(31)23-13-17-5-2-3-7-22(17)32-23)14-21(16)30-25-27-12-10-20(29-25)18-6-4-11-26-15-18/h2-15H,1H3,(H,28,31)(H,27,29,30).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59198165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).