(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine

C36H54Cl2N6 — CID 143397430

IUPAC(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine
SMILESC=c1nc(CN2CCN(C(C/C=C\C(Cl)=C/C)C(/C=C\CCl)=C/C)CC2)nc(NCCCCN2CCCCC2)/c1=C/C=C\C
InChIInChI=1S/C36H54Cl2N6/c1-5-8-18-33-30(4)40-35(41-36(33)39-21-10-13-24-42-22-11-9-12-23-42)29-43-25-27-44(28-26-43)34(19-14-17-32(38)7-3)31(6-2)16-15-20-37/h5-8,14-18,34H,4,9-13,19-29H2,1-3H3,(H,39,40,41)/b8-5-,16-15-,17-14-,31-6+,32-7+,33-18+
InChIKeyMMDMHUVLLBZJMQ-XJCZDGPRSA-N
MW641.78 g/mol
LogP6.24
Rot. Bonds16

About (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine

(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine (PubChem CID 143397430) has the molecular formula C36H54Cl2N6 and a molecular weight of 641.78 g/mol. Its IUPAC name is (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine.

Molecular Properties

Compound Name(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine
PubChem CID143397430
Molecular FormulaC36H54Cl2N6
Molecular Weight641.78 g/mol
Exact Mass640.38
IUPAC Name(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine
SMILESC=c1nc(CN2CCN(C(C/C=C\C(Cl)=C/C)C(/C=C\CCl)=C/C)CC2)nc(NCCCCN2CCCCC2)/c1=C/C=C\C
InChIInChI=1S/C36H54Cl2N6/c1-5-8-18-33-30(4)40-35(41-36(33)39-21-10-13-24-42-22-11-9-12-23-42)29-43-25-27-44(28-26-43)34(19-14-17-32(38)7-3)31(6-2)16-15-20-37/h5-8,14-18,34H,4,9-13,19-29H2,1-3H3,(H,39,40,41)/b8-5-,16-15-,17-14-,31-6+,32-7+,33-18+
InChIKeyMMDMHUVLLBZJMQ-XJCZDGPRSA-N
XLogP6.24
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine with MolForge

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Related Compounds

(4Z)-6-[4-[1-[(2E)-6-fluoro-2-methylhepta-2,4-dienyl]piperidin-4-yl]piperazin-1-yl]-N-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-3,5-dimethyl-6-methyliminohexa-1,4-dien-2-amine
CID 143279910
3-[1-(Ethylamino)ethenyl]-6-[3-ethyl-4-[1-[(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyrazin-2-amine
CID 143280824
(E)-N-[2-[4-[(3Z,5E,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide;ethane;(Z)-pent-2-ene
CID 143397330
(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine;ethane
CID 143397429
(E)-N-[2-[4-[(3Z,8Z,10E)-2,10-dichloro-5-ethylidenetrideca-1,3,8,10-tetraen-6-yl]piperazin-1-yl]ethyl]-2-[1-(methylamino)ethenyl]-N'-[3-(2-methylpiperidin-1-yl)propyl]but-2-enimidamide
CID 143397331

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine?
The IUPAC name of (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine (CID 143397430) is (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine.
What is the SMILES notation for (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine?
The canonical SMILES for (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine is C=c1nc(CN2CCN(C(C/C=C\C(Cl)=C/C)C(/C=C\CCl)=C/C)CC2)nc(NCCCCN2CCCCC2)/c1=C/C=C\C.
What is the InChIKey of (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine?
The InChIKey is MMDMHUVLLBZJMQ-XJCZDGPRSA-N. The full InChI is InChI=1S/C36H54Cl2N6/c1-5-8-18-33-30(4)40-35(41-36(33)39-21-10-13-24-42-22-11-9-12-23-42)29-43-25-27-44(28-26-43)34(19-14-17-32(38)7-3)31(6-2)16-15-20-37/h5-8,14-18,34H,4,9-13,19-29H2,1-3H3,(H,39,40,41)/b8-5-,16-15-,17-14-,31-6+,32-7+,33-18+.
What are the key properties of (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine?
(5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine has a molecular weight of 641.78 g/mol, XLogP of 6.24, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z)-but-2-enylidene]-2-[[4-[(2Z,4E,7Z,9E)-1,9-dichloro-4-ethylideneundeca-2,7,9-trien-5-yl]piperazin-1-yl]methyl]-6-methylidene-N-(4-piperidin-1-ylbutyl)pyrimidin-4-amine is sourced from PubChem (CID 143397430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).