6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile

C30H32N8O — CID 171495692

IUPAC6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile
SMILESCC/C=C1/N=C(c2cccnc2N)N(c2ccc(CN3CCC(Oc4ccc(C#N)cn4)CC3)cc2)/C1=N/C
InChIInChI=1S/C30H32N8O/c1-3-5-26-30(33-2)38(29(36-26)25-6-4-15-34-28(25)32)23-10-7-21(8-11-23)20-37-16-13-24(14-17-37)39-27-12-9-22(18-31)19-35-27/h4-12,15,19,24H,3,13-14,16-17,20H2,1-2H3,(H2,32,34)/b26-5+,33-30+
InChIKeyFQGRULVTVMBWAF-ZATWVDEVSA-N
MW520.64 g/mol
LogP4.56
Rot. Bonds7

About 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile

6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile (PubChem CID 171495692) has the molecular formula C30H32N8O and a molecular weight of 520.64 g/mol. Its IUPAC name is 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile
PubChem CID171495692
Molecular FormulaC30H32N8O
Molecular Weight520.64 g/mol
Exact Mass520.27
IUPAC Name6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile
SMILESCC/C=C1/N=C(c2cccnc2N)N(c2ccc(CN3CCC(Oc4ccc(C#N)cn4)CC3)cc2)/C1=N/C
InChIInChI=1S/C30H32N8O/c1-3-5-26-30(33-2)38(29(36-26)25-6-4-15-34-28(25)32)23-10-7-21(8-11-23)20-37-16-13-24(14-17-37)39-27-12-9-22(18-31)19-35-27/h4-12,15,19,24H,3,13-14,16-17,20H2,1-2H3,(H2,32,34)/b26-5+,33-30+
InChIKeyFQGRULVTVMBWAF-ZATWVDEVSA-N
XLogP4.56
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile with MolForge

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Related Compounds

US11104665, Example 1.2
CID 146538577
4-[[4-(3-Pyridylmethoxy)pyrimidin-2-yl]amino]benzonitrile
CID 129909181
1-[4-[4-[(2-Methyl-3-pyridinyl)methoxy]phenyl]-2-pyridinyl]piperazine
CID 137659287
6-(2-propan-2-yloxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 155565097
2-[4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168284109
2-[4-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168288455
2-[[4-([3,4'-Bipyridin]-2-yloxy)phenyl]amino]-4-pyridinecarbonitrile
CID 46834652
2-[[4-[(3-Phenyl-2-pyridinyl)oxy]phenyl]amino]-4-pyridinecarbonitrile
CID 46834653
6-[4-[[3-(Oxan-4-yl)-2-pyridinyl]oxy]piperidin-1-yl]pyridine-3-carbonitrile
CID 58547797
5-[2-[4-(Pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyridine-3-carbonitrile
CID 59374327
5-[2-[[4-(4-Methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295091
US10300067, Example 13
CID 118545081

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile (CID 171495692) is 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile is CC/C=C1/N=C(c2cccnc2N)N(c2ccc(CN3CCC(Oc4ccc(C#N)cn4)CC3)cc2)/C1=N/C.
What is the InChIKey of 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile?
The InChIKey is FQGRULVTVMBWAF-ZATWVDEVSA-N. The full InChI is InChI=1S/C30H32N8O/c1-3-5-26-30(33-2)38(29(36-26)25-6-4-15-34-28(25)32)23-10-7-21(8-11-23)20-37-16-13-24(14-17-37)39-27-12-9-22(18-31)19-35-27/h4-12,15,19,24H,3,13-14,16-17,20H2,1-2H3,(H2,32,34)/b26-5+,33-30+.
What are the key properties of 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile?
6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile has a molecular weight of 520.64 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-[(4E)-2-(2-amino-3-pyridinyl)-5-methylimino-4-propylideneimidazol-1-yl]phenyl]methyl]piperidin-4-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 171495692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).