3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine

C21H20Cl2F2N4O2 — CID 139395608

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)cc3c(NC3CCC(F)(F)C3)n2)c1Cl
InChIInChI=1S/C21H20Cl2F2N4O2/c1-30-14-7-15(31-2)19(23)17(18(14)22)13-5-10-9-27-16(26)6-12(10)20(29-13)28-11-3-4-21(24,25)8-11/h5-7,9,11H,3-4,8H2,1-2H3,(H2,26,27)(H,28,29)
InChIKeyUBPMLPUOVFXTFB-UHFFFAOYSA-N
MW469.32 g/mol
LogP5.80
Rot. Bonds5

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine (PubChem CID 139395608) has the molecular formula C21H20Cl2F2N4O2 and a molecular weight of 469.32 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine
PubChem CID139395608
Molecular FormulaC21H20Cl2F2N4O2
Molecular Weight469.32 g/mol
Exact Mass468.09
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)cc3c(NC3CCC(F)(F)C3)n2)c1Cl
InChIInChI=1S/C21H20Cl2F2N4O2/c1-30-14-7-15(31-2)19(23)17(18(14)22)13-5-10-9-27-16(26)6-12(10)20(29-13)28-11-3-4-21(24,25)8-11/h5-7,9,11H,3-4,8H2,1-2H3,(H2,26,27)(H,28,29)
InChIKeyUBPMLPUOVFXTFB-UHFFFAOYSA-N
XLogP5.80
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine (CID 139395608) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)cc3c(NC3CCC(F)(F)C3)n2)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine?
The InChIKey is UBPMLPUOVFXTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N4O2/c1-30-14-7-15(31-2)19(23)17(18(14)22)13-5-10-9-27-16(26)6-12(10)20(29-13)28-11-3-4-21(24,25)8-11/h5-7,9,11H,3-4,8H2,1-2H3,(H2,26,27)(H,28,29).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine has a molecular weight of 469.32 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(3,3-difluorocyclopentyl)-2,6-naphthyridine-1,7-diamine is sourced from PubChem (CID 139395608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).