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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(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
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@H]4CCCOC4)cc3c(NCc3cnn(C)c3)n2)c1Cl
InChIInChI=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
InChIKeyBKOINGACZJCDNZ-KRWDZBQOSA-N
MW543.46 g/mol
LogP5.56
Rot. Bonds8

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 Name3-(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 CID135180783
Molecular FormulaC26H28Cl2N6O3
Molecular Weight543.46 g/mol
Exact Mass542.16
IUPAC Name3-(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
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@H]4CCCOC4)cc3c(NCc3cnn(C)c3)n2)c1Cl
InChIInChI=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
InChIKeyBKOINGACZJCDNZ-KRWDZBQOSA-N
XLogP5.56
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).

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