N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide

C33H33ClN6O4 — CID 135146181

About N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide

N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide (PubChem CID 135146181) has the molecular formula C33H33ClN6O4 and a molecular weight of 613.12 g/mol. Its IUPAC name is N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide
• PubChem CID: 135146181
• Molecular Formula: C33H33ClN6O4
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.23
• IUPAC Name: N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide
• SMILES: COC(OC)c1ccc(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(CNCCO)cnc45)c3C)c2Cl)nc1
• InChI: InChI=1S/C33H33ClN6O4/c1-20-24(6-4-8-26(20)39-31-30-22(12-13-36-31)16-21(18-38-30)17-35-14-15-41)25-7-5-9-27(29(25)34)40-32(42)28-11-10-23(19-37-28)33(43-2)44-3/h4-13,16,18-19,33,35,41H,14-15,17H2,1-3H3,(H,36,39)(H,40,42)
• InChIKey: VPXSHSVIVDRUMA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 130.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide (CID 135146181) is N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide is COC(OC)c1ccc(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(CNCCO)cnc45)c3C)c2Cl)nc1.

What is the InChIKey of N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide?

The InChIKey is VPXSHSVIVDRUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O4/c1-20-24(6-4-8-26(20)39-31-30-22(12-13-36-31)16-21(18-38-30)17-35-14-15-41)25-7-5-9-27(29(25)34)40-32(42)28-11-10-23(19-37-28)33(43-2)44-3/h4-13,16,18-19,33,35,41H,14-15,17H2,1-3H3,(H,36,39)(H,40,42).

What are the key properties of N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide?

N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide has a molecular weight of 613.12 g/mol, XLogP of 6.02, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 135146181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).