2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide

C33H36Cl2N6O4 — CID 142459754

About 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide

2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide (PubChem CID 142459754) has the molecular formula C33H36Cl2N6O4 and a molecular weight of 651.60 g/mol. Its IUPAC name is 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide
• PubChem CID: 142459754
• Molecular Formula: C33H36Cl2N6O4
• Molecular Weight: 651.60 g/mol
• Exact Mass: 650.22
• IUPAC Name: 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(/C(N)=N/c5cc(CNCCO)ccn5)c4Cl)cccc32)c(Cl)cc1CNCCO
• InChI: InChI=1S/C33H36Cl2N6O4/c1-44-32-21(19-38-13-15-43)17-27(34)33(41-32)45-28-9-8-23-22(4-2-5-24(23)28)25-6-3-7-26(30(25)35)31(36)40-29-16-20(10-11-39-29)18-37-12-14-42/h2-7,10-11,16-17,28,37-38,42-43H,8-9,12-15,18-19H2,1H3,(H2,36,39,40)/t28-/m0/s1
• InChIKey: MIYQWYUXICKQFB-NDEPHWFRSA-N
• XLogP: 4.73
• TPSA: 147.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide?

The IUPAC name of 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide (CID 142459754) is 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide.

What is the SMILES notation for 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide?

The canonical SMILES for 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide is COc1nc(O[C@H]2CCc3c(-c4cccc(/C(N)=N/c5cc(CNCCO)ccn5)c4Cl)cccc32)c(Cl)cc1CNCCO.

What is the InChIKey of 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide?

The InChIKey is MIYQWYUXICKQFB-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H36Cl2N6O4/c1-44-32-21(19-38-13-15-43)17-27(34)33(41-32)45-28-9-8-23-22(4-2-5-24(23)28)25-6-3-7-26(30(25)35)31(36)40-29-16-20(10-11-39-29)18-37-12-14-42/h2-7,10-11,16-17,28,37-38,42-43H,8-9,12-15,18-19H2,1H3,(H2,36,39,40)/t28-/m0/s1.

What are the key properties of 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide?

2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide has a molecular weight of 651.60 g/mol, XLogP of 4.73, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[(1S)-1-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N'-[4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]benzenecarboximidamide is sourced from PubChem (CID 142459754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).