3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one

C28H30F2N6O2 — CID 118400016

IUPAC3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(OCCN4CCN(C)CC4)cn3)cc21
InChIInChI=1S/C28H30F2N6O2/c1-3-36-24-16-26(31-17-19(24)15-21(28(36)37)27-22(29)5-4-6-23(27)30)33-25-8-7-20(18-32-25)38-14-13-35-11-9-34(2)10-12-35/h4-8,15-18H,3,9-14H2,1-2H3,(H,31,32,33)
InChIKeyNBNMZGNLVRDYEP-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.13
Rot. Bonds8

About 3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one

3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (PubChem CID 118400016) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
PubChem CID118400016
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(OCCN4CCN(C)CC4)cn3)cc21
InChIInChI=1S/C28H30F2N6O2/c1-3-36-24-16-26(31-17-19(24)15-21(28(36)37)27-22(29)5-4-6-23(27)30)33-25-8-7-20(18-32-25)38-14-13-35-11-9-34(2)10-12-35/h4-8,15-18H,3,9-14H2,1-2H3,(H,31,32,33)
InChIKeyNBNMZGNLVRDYEP-UHFFFAOYSA-N
XLogP4.13
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (CID 118400016) is 3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is CCn1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(OCCN4CCN(C)CC4)cn3)cc21.
What is the InChIKey of 3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The InChIKey is NBNMZGNLVRDYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-3-36-24-16-26(31-17-19(24)15-21(28(36)37)27-22(29)5-4-6-23(27)30)33-25-8-7-20(18-32-25)38-14-13-35-11-9-34(2)10-12-35/h4-8,15-18H,3,9-14H2,1-2H3,(H,31,32,33).
What are the key properties of 3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one has a molecular weight of 520.58 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 118400016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).