N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide

C27H28ClN5O3 — CID 175129592

About N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide

N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide (PubChem CID 175129592) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide
• PubChem CID: 175129592
• Molecular Formula: C27H28ClN5O3
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide
• SMILES: COc1cc(NCc2cnc(C(=O)NC3C=CC=C(c4cccc(N)c4)C3(C)Cl)cc2OC)ccn1
• InChI: InChI=1S/C27H28ClN5O3/c1-27(28)21(17-6-4-7-19(29)12-17)8-5-9-24(27)33-26(34)22-14-23(35-2)18(16-32-22)15-31-20-10-11-30-25(13-20)36-3/h4-14,16,24H,15,29H2,1-3H3,(H,30,31)(H,33,34)
• InChIKey: SDAOJXUERACVKP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 111.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide (CID 175129592) is N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide is COc1cc(NCc2cnc(C(=O)NC3C=CC=C(c4cccc(N)c4)C3(C)Cl)cc2OC)ccn1.

What is the InChIKey of N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide?

The InChIKey is SDAOJXUERACVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-27(28)21(17-6-4-7-19(29)12-17)8-5-9-24(27)33-26(34)22-14-23(35-2)18(16-32-22)15-31-20-10-11-30-25(13-20)36-3/h4-14,16,24H,15,29H2,1-3H3,(H,30,31)(H,33,34).

What are the key properties of N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide?

N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 506.01 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-aminophenyl)-6-chloro-6-methylcyclohexa-2,4-dien-1-yl]-4-methoxy-5-[[(2-methoxy-4-pyridinyl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 175129592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).