2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine

C29H36FN3 — CID 58199647

IUPAC2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
SMILESCCN(CCC1CCCC1)Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1
InChIInChI=1S/C29H36FN3/c1-2-33(19-17-23-8-3-4-9-23)22-25-12-5-13-26(20-25)28-16-18-31-29(32-28)15-7-11-24-10-6-14-27(30)21-24/h5-6,10,12-14,16,18,20-21,23H,2-4,7-9,11,15,17,19,22H2,1H3
InChIKeyBRDSQTUAGUZMHX-UHFFFAOYSA-N
MW445.63 g/mol
LogP6.86
Rot. Bonds11

About 2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine

2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine (PubChem CID 58199647) has the molecular formula C29H36FN3 and a molecular weight of 445.63 g/mol. Its IUPAC name is 2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
PubChem CID58199647
Molecular FormulaC29H36FN3
Molecular Weight445.63 g/mol
Exact Mass445.29
IUPAC Name2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
SMILESCCN(CCC1CCCC1)Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1
InChIInChI=1S/C29H36FN3/c1-2-33(19-17-23-8-3-4-9-23)22-25-12-5-13-26(20-25)28-16-18-31-29(32-28)15-7-11-24-10-6-14-27(30)21-24/h5-6,10,12-14,16,18,20-21,23H,2-4,7-9,11,15,17,19,22H2,1H3
InChIKeyBRDSQTUAGUZMHX-UHFFFAOYSA-N
XLogP6.86
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199734
N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199863
4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199964
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
CID 58199804
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726
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-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199803
2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 58199868
1-(3-cyclopentylpropyl)-3-fluorobenzene
CID 118922459
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-amine
CID 76835885
2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199550

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine?
The IUPAC name of 2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine (CID 58199647) is 2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine is CCN(CCC1CCCC1)Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1.
What is the InChIKey of 2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine?
The InChIKey is BRDSQTUAGUZMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3/c1-2-33(19-17-23-8-3-4-9-23)22-25-12-5-13-26(20-25)28-16-18-31-29(32-28)15-7-11-24-10-6-14-27(30)21-24/h5-6,10,12-14,16,18,20-21,23H,2-4,7-9,11,15,17,19,22H2,1H3.
What are the key properties of 2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine?
2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine has a molecular weight of 445.63 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 58199647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).