(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene

C37H57N5 — CID 142511264

IUPAC(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C27H37N5.C10H20/c1-6-8-20(2)21(3)17-24(28-4)25-18-26(22-9-7-10-22)32-19-23(11-12-27(32)29-25)31-15-13-30(5)14-16-31;1-5-7-8-10(4)9(3)6-2/h11-12,17-19H,2,6-10,13-16H2,1,3-5H3;8-9H,5-7H2,1-4H3/b21-17+,28-24+;10-8-
InChIKeyKLJCLSLIOWJIIH-DEMZFPFPSA-N
MW571.90 g/mol
LogP8.83
Rot. Bonds10

About (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene

(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511264) has the molecular formula C37H57N5 and a molecular weight of 571.90 g/mol. Its IUPAC name is (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound Name(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
PubChem CID142511264
Molecular FormulaC37H57N5
Molecular Weight571.90 g/mol
Exact Mass571.46
IUPAC Name(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C27H37N5.C10H20/c1-6-8-20(2)21(3)17-24(28-4)25-18-26(22-9-7-10-22)32-19-23(11-12-27(32)29-25)31-15-13-30(5)14-16-31;1-5-7-8-10(4)9(3)6-2/h11-12,17-19H,2,6-10,13-16H2,1,3-5H3;8-9H,5-7H2,1-4H3/b21-17+,28-24+;10-8-
InChIKeyKLJCLSLIOWJIIH-DEMZFPFPSA-N
XLogP8.83
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.90
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene with MolForge

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Related Compounds

(E)-1-[(4E)-7-[(3R)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-4-propylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511318
(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511335
(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3,5-trimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene;ethane
CID 142510942
(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3,5-trimethyl-4-methylidenehept-2-en-1-imine
CID 142510943
(E)-1-[4-cyclobutylidene-7-(4-cyclopropyl-3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510965
(E)-1-[4-cyclobutylidene-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510967
(E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510973
2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne
CID 142510993
1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylazetidin-3-amine;(Z)-3,4-dimethyloct-4-ene
CID 142510996
(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511027
(E)-1-[4-cyclobutylidene-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511033
N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene
CID 142511069

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The IUPAC name of (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (CID 142511264) is (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.
What is the SMILES notation for (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The canonical SMILES for (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is C=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is KLJCLSLIOWJIIH-DEMZFPFPSA-N. The full InChI is InChI=1S/C27H37N5.C10H20/c1-6-8-20(2)21(3)17-24(28-4)25-18-26(22-9-7-10-22)32-19-23(11-12-27(32)29-25)31-15-13-30(5)14-16-31;1-5-7-8-10(4)9(3)6-2/h11-12,17-19H,2,6-10,13-16H2,1,3-5H3;8-9H,5-7H2,1-4H3/b21-17+,28-24+;10-8-.
What are the key properties of (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 571.90 g/mol, XLogP of 8.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).