2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide

C28H29N7O — CID 140880444

IUPAC2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccccc5C(N)=O)cn4)CC3)c2c1
InChIInChI=1S/C28H29N7O/c1-30-22-9-10-26-25(16-22)20(17-31-26)6-4-5-11-34-12-14-35(15-13-34)28-32-18-21(19-33-28)23-7-2-3-8-24(23)27(29)36/h2-3,7-10,16-19,31H,4-6,11-15H2,(H2,29,36)
InChIKeyXLRRGKOVKGJYJI-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.42
Rot. Bonds8

About 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide

2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide (PubChem CID 140880444) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide
PubChem CID140880444
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccccc5C(N)=O)cn4)CC3)c2c1
InChIInChI=1S/C28H29N7O/c1-30-22-9-10-26-25(16-22)20(17-31-26)6-4-5-11-34-12-14-35(15-13-34)28-32-18-21(19-33-28)23-7-2-3-8-24(23)27(29)36/h2-3,7-10,16-19,31H,4-6,11-15H2,(H2,29,36)
InChIKeyXLRRGKOVKGJYJI-UHFFFAOYSA-N
XLogP4.42
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate
CID 160859770
5-isocyano-3-[4-[4-[5-(5-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole;5-isocyano-3-[4-[4-[5-(6-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole;5-isocyano-3-[4-[4-[5-(6-methyl-3-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole;5-isocyano-3-[3-[4-[5-(5-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[3-[4-[5-(6-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[3-[4-[5-(6-methyl-3-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole
CID 160811700
3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole
CID 140707348
3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
CID 141464768
3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
CID 141464770
3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide
CID 160722965
N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide
CID 140880447
2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile
CID 140707355
ethane;3-[3-[4-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-1-yl]propyl]-1H-indole
CID 159917122
ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 123220745
2-[2-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-oxazole
CID 155606108
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 90646598

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide (CID 140880444) is 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide is [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccccc5C(N)=O)cn4)CC3)c2c1.
What is the InChIKey of 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide?
The InChIKey is XLRRGKOVKGJYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-30-22-9-10-26-25(16-22)20(17-31-26)6-4-5-11-34-12-14-35(15-13-34)28-32-18-21(19-33-28)23-7-2-3-8-24(23)27(29)36/h2-3,7-10,16-19,31H,4-6,11-15H2,(H2,29,36).
What are the key properties of 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide?
2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide has a molecular weight of 479.59 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 140880444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).