3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C23H28N6O — CID 90465837

IUPAC3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCOc1cc(C)nc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)n1
InChIInChI=1S/C23H28N6O/c1-17-13-22(30-2)27-23(26-17)29-11-9-28(10-12-29)8-4-3-5-19-16-25-21-7-6-18(15-24)14-20(19)21/h6-7,13-14,16,25H,3-5,8-12H2,1-2H3
InChIKeyGBPTVFMCHUWTFJ-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.29
Rot. Bonds7

About 3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 90465837) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID90465837
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCOc1cc(C)nc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)n1
InChIInChI=1S/C23H28N6O/c1-17-13-22(30-2)27-23(26-17)29-11-9-28(10-12-29)8-4-3-5-19-16-25-21-7-6-18(15-24)14-20(19)21/h6-7,13-14,16,25H,3-5,8-12H2,1-2H3
InChIKeyGBPTVFMCHUWTFJ-UHFFFAOYSA-N
XLogP3.29
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(2-(2-methoxypyridin-3-yl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487360
2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-phenyl-1H-imidazo[4,5-b]pyridine
CID 10149857
2-(4-(2-(2-methoxypyridin-3-yl)-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 11848210
9-[3-[(4,6-Dimethoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carbonitrile
CID 44193611
2-(4-(2-(2-methoxypyridin-3-yl)-1-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487348
6-(1H-indol-5-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781219
4-(4-methoxy-1H-indol-3-yl)pyrimidin-2-amine
CID 53381002
4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72194540
4-[(E)-2-(2-methoxyphenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72194676
4-[2-(2-methoxyphenyl)ethynyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72194925
4-(6-Methoxy-1H-indol-3-YL)pyrimidin-2-amine
CID 73425095
tert-butyl (3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 145967866

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 90465837) is 3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is COc1cc(C)nc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)n1.
What is the InChIKey of 3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is GBPTVFMCHUWTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-17-13-22(30-2)27-23(26-17)29-11-9-28(10-12-29)8-4-3-5-19-16-25-21-7-6-18(15-24)14-20(19)21/h6-7,13-14,16,25H,3-5,8-12H2,1-2H3.
What are the key properties of 3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 404.52 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 90465837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).