N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide

C26H28N6O — CID 18342799

IUPACN-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(NC(=O)C4CCCCC4)ccc32)n1)c1ccccc1
InChIInChI=1S/C26H28N6O/c1-18(19-8-4-2-5-9-19)29-26-27-15-14-24(31-26)32-17-28-22-16-21(12-13-23(22)32)30-25(33)20-10-6-3-7-11-20/h2,4-5,8-9,12-18,20H,3,6-7,10-11H2,1H3,(H,30,33)(H,27,29,31)/t18-/m0/s1
InChIKeyRDYRCWHLNCNVIY-SFHVURJKSA-N
MW440.55 g/mol
LogP5.51
Rot. Bonds6

About N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide

N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide (PubChem CID 18342799) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide
PubChem CID18342799
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC NameN-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(NC(=O)C4CCCCC4)ccc32)n1)c1ccccc1
InChIInChI=1S/C26H28N6O/c1-18(19-8-4-2-5-9-19)29-26-27-15-14-24(31-26)32-17-28-22-16-21(12-13-23(22)32)30-25(33)20-10-6-3-7-11-20/h2,4-5,8-9,12-18,20H,3,6-7,10-11H2,1H3,(H,30,33)(H,27,29,31)/t18-/m0/s1
InChIKeyRDYRCWHLNCNVIY-SFHVURJKSA-N
XLogP5.51
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]propanamide
CID 59924879
benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 18342821
(E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide
CID 59924894
N-[1-[6-(1-phenylethylamino)pyrazin-2-yl]benzimidazol-5-yl]cyclopropanecarboxamide
CID 85141042
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]naphthalene-1-carboxamide
CID 59924831
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide
CID 18342827
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
CID 142035754
benzyl (2R)-4-hydroxy-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924655
N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide
CID 18375836
1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine
CID 59924645
1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine
CID 59924739
N-methyl-N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]pyrrolidine-1-carboxamide
CID 142035623

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide (CID 18342799) is N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide is C[C@H](Nc1nccc(-n2cnc3cc(NC(=O)C4CCCCC4)ccc32)n1)c1ccccc1.
What is the InChIKey of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide?
The InChIKey is RDYRCWHLNCNVIY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28N6O/c1-18(19-8-4-2-5-9-19)29-26-27-15-14-24(31-26)32-17-28-22-16-21(12-13-23(22)32)30-25(33)20-10-6-3-7-11-20/h2,4-5,8-9,12-18,20H,3,6-7,10-11H2,1H3,(H,30,33)(H,27,29,31)/t18-/m0/s1.
What are the key properties of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide?
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide has a molecular weight of 440.55 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide is sourced from PubChem (CID 18342799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).