4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol

C33H38FN5O — CID 58199803

IUPAC4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(F)c3)n2)c1)C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C33H38FN5O/c1-2-39(29-14-19-38(20-15-29)23-26-11-16-35-17-12-26)24-27-6-3-7-28(21-27)31-13-18-36-33(37-31)8-4-5-25-9-10-32(40)30(34)22-25/h3,6-7,9-13,16-18,21-22,29,40H,2,4-5,8,14-15,19-20,23-24H2,1H3
InChIKeyTWKCIMLZTDSIKC-UHFFFAOYSA-N
MW539.70 g/mol
LogP6.05
Rot. Bonds11

About 4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol

4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol (PubChem CID 58199803) has the molecular formula C33H38FN5O and a molecular weight of 539.70 g/mol. Its IUPAC name is 4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
PubChem CID58199803
Molecular FormulaC33H38FN5O
Molecular Weight539.70 g/mol
Exact Mass539.31
IUPAC Name4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(F)c3)n2)c1)C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C33H38FN5O/c1-2-39(29-14-19-38(20-15-29)23-26-11-16-35-17-12-26)24-27-6-3-7-28(21-27)31-13-18-36-33(37-31)8-4-5-25-9-10-32(40)30(34)22-25/h3,6-7,9-13,16-18,21-22,29,40H,2,4-5,8,14-15,19-20,23-24H2,1H3
InChIKeyTWKCIMLZTDSIKC-UHFFFAOYSA-N
XLogP6.05
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199550
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
CID 58199804
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 162260226
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide
CID 58199582
2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 58199647
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726
N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199910
4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 160902421
1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
CID 58199912
4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199964
N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199734
4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199896

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol?
The IUPAC name of 4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol (CID 58199803) is 4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol.
What is the SMILES notation for 4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol?
The canonical SMILES for 4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol is CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(F)c3)n2)c1)C1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol?
The InChIKey is TWKCIMLZTDSIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O/c1-2-39(29-14-19-38(20-15-29)23-26-11-16-35-17-12-26)24-27-6-3-7-28(21-27)31-13-18-36-33(37-31)8-4-5-25-9-10-32(40)30(34)22-25/h3,6-7,9-13,16-18,21-22,29,40H,2,4-5,8,14-15,19-20,23-24H2,1H3.
What are the key properties of 4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol?
4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol has a molecular weight of 539.70 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol is sourced from PubChem (CID 58199803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).