2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

C25H31F2N5O3 — CID 86301310

IUPAC2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(NCCN4CCN(C)CC4)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C25H31F2N5O3/c1-30-8-10-31(11-9-30)7-6-28-20-12-17-16(14-29-20)15-32(24(33)25(17)4-5-25)23-21(26)18(34-2)13-19(35-3)22(23)27/h12-14H,4-11,15H2,1-3H3,(H,28,29)
InChIKeyJLLPQMNQJBQSRY-UHFFFAOYSA-N
MW487.55 g/mol
LogP2.61
Rot. Bonds7

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 86301310) has the molecular formula C25H31F2N5O3 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
PubChem CID86301310
Molecular FormulaC25H31F2N5O3
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(NCCN4CCN(C)CC4)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C25H31F2N5O3/c1-30-8-10-31(11-9-30)7-6-28-20-12-17-16(14-29-20)15-32(24(33)25(17)4-5-25)23-21(26)18(34-2)13-19(35-3)22(23)27/h12-14H,4-11,15H2,1-3H3,(H,28,29)
InChIKeyJLLPQMNQJBQSRY-UHFFFAOYSA-N
XLogP2.61
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 86301310) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.
What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is COc1cc(OC)c(F)c(N2Cc3cnc(NCCN4CCN(C)CC4)cc3C3(CC3)C2=O)c1F.
What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The InChIKey is JLLPQMNQJBQSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3/c1-30-8-10-31(11-9-30)7-6-28-20-12-17-16(14-29-20)15-32(24(33)25(17)4-5-25)23-21(26)18(34-2)13-19(35-3)22(23)27/h12-14H,4-11,15H2,1-3H3,(H,28,29).
What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 487.55 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 86301310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).