4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide

C25H33FN8O2 — CID 85468929

IUPAC4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(CCN4CCN(C)CC4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C25H33FN8O2/c1-27-24(35)20-12-19(23(26)22(13-20)36-3)5-4-18-14-28-25(29-15-18)31-21-16-30-34(17-21)11-10-33-8-6-32(2)7-9-33/h12-17H,4-11H2,1-3H3,(H,27,35)(H,28,29,31)
InChIKeyQFGHHGWAZQEVQL-UHFFFAOYSA-N
MW496.59 g/mol
LogP1.96
Rot. Bonds10

About 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide

4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide (PubChem CID 85468929) has the molecular formula C25H33FN8O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide
PubChem CID85468929
Molecular FormulaC25H33FN8O2
Molecular Weight496.59 g/mol
Exact Mass496.27
IUPAC Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(CCN4CCN(C)CC4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C25H33FN8O2/c1-27-24(35)20-12-19(23(26)22(13-20)36-3)5-4-18-14-28-25(29-15-18)31-21-16-30-34(17-21)11-10-33-8-6-32(2)7-9-33/h12-17H,4-11H2,1-3H3,(H,27,35)(H,28,29,31)
InChIKeyQFGHHGWAZQEVQL-UHFFFAOYSA-N
XLogP1.96
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide (CID 85468929) is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide is CNC(=O)c1cc(CCc2cnc(Nc3cnn(CCN4CCN(C)CC4)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is QFGHHGWAZQEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN8O2/c1-27-24(35)20-12-19(23(26)22(13-20)36-3)5-4-18-14-28-25(29-15-18)31-21-16-30-34(17-21)11-10-33-8-6-32(2)7-9-33/h12-17H,4-11H2,1-3H3,(H,27,35)(H,28,29,31).
What are the key properties of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide?
4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 496.59 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 85468929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).