5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide

C21H22BrN5O2 — CID 27478387

IUPAC5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
SMILESCc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)n1
InChIInChI=1S/C21H22BrN5O2/c1-14-13-19(27-11-3-2-4-12-27)26-21(23-14)25-16-7-5-15(6-8-16)24-20(28)17-9-10-18(22)29-17/h5-10,13H,2-4,11-12H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyPHPUVGCZTKOQPA-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.13
Rot. Bonds5

About 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide

5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide (PubChem CID 27478387) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
PubChem CID27478387
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
SMILESCc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)n1
InChIInChI=1S/C21H22BrN5O2/c1-14-13-19(27-11-3-2-4-12-27)26-21(23-14)25-16-7-5-15(6-8-16)24-20(28)17-9-10-18(22)29-17/h5-10,13H,2-4,11-12H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyPHPUVGCZTKOQPA-UHFFFAOYSA-N
XLogP5.13
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
CID 44522249
4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478347
5-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122287856
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]cyclopentanecarboxamide
CID 18566685
2,5-dichloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032327
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122287881
5-cyclopropyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,2-oxazole-3-carboxamide
CID 122287839
2-(4-chlorophenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 56922137
4-(dimethylamino)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287578
1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
CID 122287784
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]quinoline-2-carboxamide
CID 122287788
3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478435

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide (CID 27478387) is 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide is Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)n1.
What is the InChIKey of 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide?
The InChIKey is PHPUVGCZTKOQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c1-14-13-19(27-11-3-2-4-12-27)26-21(23-14)25-16-7-5-15(6-8-16)24-20(28)17-9-10-18(22)29-17/h5-10,13H,2-4,11-12H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide has a molecular weight of 456.34 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 27478387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).