N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide

C28H23N7O — CID 18375836

IUPACN-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide
SMILESCC(Nc1nccc(-n2cnc3cc(NC(=O)c4cc5ccccc5[nH]4)ccc32)n1)c1ccccc1
InChIInChI=1S/C28H23N7O/c1-18(19-7-3-2-4-8-19)31-28-29-14-13-26(34-28)35-17-30-23-16-21(11-12-25(23)35)32-27(36)24-15-20-9-5-6-10-22(20)33-24/h2-18,33H,1H3,(H,32,36)(H,29,31,34)
InChIKeyNXZZXMVWCLAISK-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.72
Rot. Bonds6

About N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide

N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide (PubChem CID 18375836) has the molecular formula C28H23N7O and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide
PubChem CID18375836
Molecular FormulaC28H23N7O
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC NameN-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide
SMILESCC(Nc1nccc(-n2cnc3cc(NC(=O)c4cc5ccccc5[nH]4)ccc32)n1)c1ccccc1
InChIInChI=1S/C28H23N7O/c1-18(19-7-3-2-4-8-19)31-28-29-14-13-26(34-28)35-17-30-23-16-21(11-12-25(23)35)32-27(36)24-15-20-9-5-6-10-22(20)33-24/h2-18,33H,1H3,(H,32,36)(H,29,31,34)
InChIKeyNXZZXMVWCLAISK-UHFFFAOYSA-N
XLogP5.72
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]naphthalene-1-carboxamide
CID 59924831
2,2-dimethyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]propanamide
CID 59924879
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide
CID 18342827
(E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide
CID 59924894
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 18342799
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
CID 142035754
N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine
CID 59924948
N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
CID 18342777
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
N-methyl-N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]pyrrolidine-1-carboxamide
CID 142035623
benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 18342821

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide (CID 18375836) is N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide is CC(Nc1nccc(-n2cnc3cc(NC(=O)c4cc5ccccc5[nH]4)ccc32)n1)c1ccccc1.
What is the InChIKey of N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide?
The InChIKey is NXZZXMVWCLAISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O/c1-18(19-7-3-2-4-8-19)31-28-29-14-13-26(34-28)35-17-30-23-16-21(11-12-25(23)35)32-27(36)24-15-20-9-5-6-10-22(20)33-24/h2-18,33H,1H3,(H,32,36)(H,29,31,34).
What are the key properties of N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide?
N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 18375836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).