4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol

C24H29ClFN5O — CID 58603384

IUPAC4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol
SMILESCCN(CCCN)Cc1cccc(-c2nc(NCCc3ccc(O)c(Cl)c3)ncc2F)c1
InChIInChI=1S/C24H29ClFN5O/c1-2-31(12-4-10-27)16-18-5-3-6-19(13-18)23-21(26)15-29-24(30-23)28-11-9-17-7-8-22(32)20(25)14-17/h3,5-8,13-15,32H,2,4,9-12,16,27H2,1H3,(H,28,29,30)
InChIKeyGHTOVSWATOQCIU-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.47
Rot. Bonds11

About 4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol

4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol (PubChem CID 58603384) has the molecular formula C24H29ClFN5O and a molecular weight of 457.98 g/mol. Its IUPAC name is 4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol.

Molecular Properties

Compound Name4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol
PubChem CID58603384
Molecular FormulaC24H29ClFN5O
Molecular Weight457.98 g/mol
Exact Mass457.20
IUPAC Name4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol
SMILESCCN(CCCN)Cc1cccc(-c2nc(NCCc3ccc(O)c(Cl)c3)ncc2F)c1
InChIInChI=1S/C24H29ClFN5O/c1-2-31(12-4-10-27)16-18-5-3-6-19(13-18)23-21(26)15-29-24(30-23)28-11-9-17-7-8-22(32)20(25)14-17/h3,5-8,13-15,32H,2,4,9-12,16,27H2,1H3,(H,28,29,30)
InChIKeyGHTOVSWATOQCIU-UHFFFAOYSA-N
XLogP4.47
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol?
The IUPAC name of 4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol (CID 58603384) is 4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol.
What is the SMILES notation for 4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol?
The canonical SMILES for 4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol is CCN(CCCN)Cc1cccc(-c2nc(NCCc3ccc(O)c(Cl)c3)ncc2F)c1.
What is the InChIKey of 4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol?
The InChIKey is GHTOVSWATOQCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5O/c1-2-31(12-4-10-27)16-18-5-3-6-19(13-18)23-21(26)15-29-24(30-23)28-11-9-17-7-8-22(32)20(25)14-17/h3,5-8,13-15,32H,2,4,9-12,16,27H2,1H3,(H,28,29,30).
What are the key properties of 4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol?
4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol has a molecular weight of 457.98 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]amino]ethyl]-2-chlorophenol is sourced from PubChem (CID 58603384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).