2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

C28H34F2N6O — CID 44609803

IUPAC2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(N5CCN(C)CC5)nc4)cc3F)CC2)nc1
InChIInChI=1S/C28H34F2N6O/c1-3-20-16-32-28(33-17-20)36-8-6-21(7-9-36)19-37-27-24(29)14-23(15-25(27)30)22-4-5-26(31-18-22)35-12-10-34(2)11-13-35/h4-5,14-18,21H,3,6-13,19H2,1-2H3
InChIKeySCUDDMGAYYQZSC-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.43
Rot. Bonds7

About 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 44609803) has the molecular formula C28H34F2N6O and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID44609803
Molecular FormulaC28H34F2N6O
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(N5CCN(C)CC5)nc4)cc3F)CC2)nc1
InChIInChI=1S/C28H34F2N6O/c1-3-20-16-32-28(33-17-20)36-8-6-21(7-9-36)19-37-27-24(29)14-23(15-25(27)30)22-4-5-26(31-18-22)35-12-10-34(2)11-13-35/h4-5,14-18,21H,3,6-13,19H2,1-2H3
InChIKeySCUDDMGAYYQZSC-UHFFFAOYSA-N
XLogP4.43
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (CID 44609803) is 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(N5CCN(C)CC5)nc4)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is SCUDDMGAYYQZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O/c1-3-20-16-32-28(33-17-20)36-8-6-21(7-9-36)19-37-27-24(29)14-23(15-25(27)30)22-4-5-26(31-18-22)35-12-10-34(2)11-13-35/h4-5,14-18,21H,3,6-13,19H2,1-2H3.
What are the key properties of 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 508.62 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 44609803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).