(3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide

C30H41ClN8O3S — CID 89122376

IUPAC(3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide
SMILESC=Cc1c(NN)cc(-c2cnc(Cl)c(NS(C)(=O)=O)c2)cc1NC(=O)C(=C)/C=C\C=C(/N)CN1CCN(C(C)C)C(C)C1
InChIInChI=1S/C30H41ClN8O3S/c1-7-25-26(13-22(14-27(25)36-33)23-15-28(29(31)34-16-23)37-43(6,41)42)35-30(40)20(4)9-8-10-24(32)18-38-11-12-39(19(2)3)21(5)17-38/h7-10,13-16,19,21,36-37H,1,4,11-12,17-18,32-33H2,2-3,5-6H3,(H,35,40)/b9-8-,24-10-
InChIKeyIYAWKOXPZRKCGJ-ZNYNPGBISA-N
MW629.23 g/mol
LogP4.01
Rot. Bonds12

About (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide

(3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide (PubChem CID 89122376) has the molecular formula C30H41ClN8O3S and a molecular weight of 629.23 g/mol. Its IUPAC name is (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide.

Molecular Properties

Compound Name(3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide
PubChem CID89122376
Molecular FormulaC30H41ClN8O3S
Molecular Weight629.23 g/mol
Exact Mass628.27
IUPAC Name(3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide
SMILESC=Cc1c(NN)cc(-c2cnc(Cl)c(NS(C)(=O)=O)c2)cc1NC(=O)C(=C)/C=C\C=C(/N)CN1CCN(C(C)C)C(C)C1
InChIInChI=1S/C30H41ClN8O3S/c1-7-25-26(13-22(14-27(25)36-33)23-15-28(29(31)34-16-23)37-43(6,41)42)35-30(40)20(4)9-8-10-24(32)18-38-11-12-39(19(2)3)21(5)17-38/h7-10,13-16,19,21,36-37H,1,4,11-12,17-18,32-33H2,2-3,5-6H3,(H,35,40)/b9-8-,24-10-
InChIKeyIYAWKOXPZRKCGJ-ZNYNPGBISA-N
XLogP4.01
TPSA158.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.23
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide?
The IUPAC name of (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide (CID 89122376) is (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide.
What is the SMILES notation for (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide?
The canonical SMILES for (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide is C=Cc1c(NN)cc(-c2cnc(Cl)c(NS(C)(=O)=O)c2)cc1NC(=O)C(=C)/C=C\C=C(/N)CN1CCN(C(C)C)C(C)C1.
What is the InChIKey of (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide?
The InChIKey is IYAWKOXPZRKCGJ-ZNYNPGBISA-N. The full InChI is InChI=1S/C30H41ClN8O3S/c1-7-25-26(13-22(14-27(25)36-33)23-15-28(29(31)34-16-23)37-43(6,41)42)35-30(40)20(4)9-8-10-24(32)18-38-11-12-39(19(2)3)21(5)17-38/h7-10,13-16,19,21,36-37H,1,4,11-12,17-18,32-33H2,2-3,5-6H3,(H,35,40)/b9-8-,24-10-.
What are the key properties of (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide?
(3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide has a molecular weight of 629.23 g/mol, XLogP of 4.01, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-6-amino-N-[5-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-2-ethenyl-3-hydrazinylphenyl]-2-methylidene-7-(3-methyl-4-propan-2-ylpiperazin-1-yl)hepta-3,5-dienamide is sourced from PubChem (CID 89122376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).