3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine

C26H28Cl2N6O3 — CID 135180783

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine (PubChem CID 135180783) has the molecular formula C26H28Cl2N6O3 and a molecular weight of 543.46 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine
• PubChem CID: 135180783
• Molecular Formula: C26H28Cl2N6O3
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.16
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@H]4CCCOC4)cc3c(NCc3cnn(C)c3)n2)c1Cl
• InChI: InChI=1S/C26H28Cl2N6O3/c1-34-13-15(11-31-34)10-30-26-18-8-22(32-17-5-4-6-37-14-17)29-12-16(18)7-19(33-26)23-24(27)20(35-2)9-21(36-3)25(23)28/h7-9,11-13,17H,4-6,10,14H2,1-3H3,(H,29,32)(H,30,33)/t17-/m0/s1
• InChIKey: BKOINGACZJCDNZ-KRWDZBQOSA-N
• XLogP: 5.56
• TPSA: 95.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine (CID 135180783) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine.

What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine?

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@H]4CCCOC4)cc3c(NCc3cnn(C)c3)n2)c1Cl.

What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine?

The InChIKey is BKOINGACZJCDNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28Cl2N6O3/c1-34-13-15(11-31-34)10-30-26-18-8-22(32-17-5-4-6-37-14-17)29-12-16(18)7-19(33-26)23-24(27)20(35-2)9-21(36-3)25(23)28/h7-9,11-13,17H,4-6,10,14H2,1-3H3,(H,29,32)(H,30,33)/t17-/m0/s1.

What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine?

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine has a molecular weight of 543.46 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine is sourced from PubChem (CID 135180783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).