4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide

C26H35ClN6O3 — CID 142815534

IUPAC4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
SMILESC/C=C(\C=C/CCl)NCNc1ccc(Oc2ccnc(C(=O)NCCCN3CCOCC3)c2)cc1N
InChIInChI=1S/C26H35ClN6O3/c1-2-20(5-3-9-27)31-19-32-24-7-6-21(17-23(24)28)36-22-8-11-29-25(18-22)26(34)30-10-4-12-33-13-15-35-16-14-33/h2-3,5-8,11,17-18,31-32H,4,9-10,12-16,19,28H2,1H3,(H,30,34)/b5-3-,20-2+
InChIKeyRCGMSLJUUJEPAF-SKODZOSTSA-N
MW515.06 g/mol
LogP3.57
Rot. Bonds13

About 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide

4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide (PubChem CID 142815534) has the molecular formula C26H35ClN6O3 and a molecular weight of 515.06 g/mol. Its IUPAC name is 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
PubChem CID142815534
Molecular FormulaC26H35ClN6O3
Molecular Weight515.06 g/mol
Exact Mass514.25
IUPAC Name4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
SMILESC/C=C(\C=C/CCl)NCNc1ccc(Oc2ccnc(C(=O)NCCCN3CCOCC3)c2)cc1N
InChIInChI=1S/C26H35ClN6O3/c1-2-20(5-3-9-27)31-19-32-24-7-6-21(17-23(24)28)36-22-8-11-29-25(18-22)26(34)30-10-4-12-33-13-15-35-16-14-33/h2-3,5-8,11,17-18,31-32H,4,9-10,12-16,19,28H2,1H3,(H,30,34)/b5-3-,20-2+
InChIKeyRCGMSLJUUJEPAF-SKODZOSTSA-N
XLogP3.57
TPSA113.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide?
The IUPAC name of 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide (CID 142815534) is 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide is C/C=C(\C=C/CCl)NCNc1ccc(Oc2ccnc(C(=O)NCCCN3CCOCC3)c2)cc1N.
What is the InChIKey of 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide?
The InChIKey is RCGMSLJUUJEPAF-SKODZOSTSA-N. The full InChI is InChI=1S/C26H35ClN6O3/c1-2-20(5-3-9-27)31-19-32-24-7-6-21(17-23(24)28)36-22-8-11-29-25(18-22)26(34)30-10-4-12-33-13-15-35-16-14-33/h2-3,5-8,11,17-18,31-32H,4,9-10,12-16,19,28H2,1H3,(H,30,34)/b5-3-,20-2+.
What are the key properties of 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide?
4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide has a molecular weight of 515.06 g/mol, XLogP of 3.57, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[[[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]amino]methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 142815534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).