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

C28H35FN4 — CID 58199734

IUPACN-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C28H35FN4/c1-2-33(21-24-10-6-15-30-19-24)20-23-9-3-11-25(17-23)27-14-16-31-28(32-27)13-5-8-22-7-4-12-26(29)18-22/h3-4,7,9,11-12,14,16-18,24,30H,2,5-6,8,10,13,15,19-21H2,1H3/t24-/m0/s1
InChIKeyKPRBQDRKEYWCBX-DEOSSOPVSA-N
MW446.61 g/mol
LogP5.28
Rot. Bonds10

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

N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine (PubChem CID 58199734) has the molecular formula C28H35FN4 and a molecular weight of 446.61 g/mol. Its IUPAC name is N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
PubChem CID58199734
Molecular FormulaC28H35FN4
Molecular Weight446.61 g/mol
Exact Mass446.28
IUPAC NameN-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C28H35FN4/c1-2-33(21-24-10-6-15-30-19-24)20-23-9-3-11-25(17-23)27-14-16-31-28(32-27)13-5-8-22-7-4-12-26(29)18-22/h3-4,7,9,11-12,14,16-18,24,30H,2,5-6,8,10,13,15,19-21H2,1H3/t24-/m0/s1
InChIKeyKPRBQDRKEYWCBX-DEOSSOPVSA-N
XLogP5.28
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 58199647
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-amine
CID 76835885
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
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
CID 58199804
1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
CID 58199912
N-[(3-fluorophenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine;hydrochloride
CID 119929453
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726
N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
CID 143078359
N-[(4-fluorophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624468
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
CID 59341037
N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199863
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 N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine (CID 58199734) is N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine is CCN(Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1)C[C@H]1CCCNC1.
What is the InChIKey of N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
The InChIKey is KPRBQDRKEYWCBX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35FN4/c1-2-33(21-24-10-6-15-30-19-24)20-23-9-3-11-25(17-23)27-14-16-31-28(32-27)13-5-8-22-7-4-12-26(29)18-22/h3-4,7,9,11-12,14,16-18,24,30H,2,5-6,8,10,13,15,19-21H2,1H3/t24-/m0/s1.
What are the key properties of N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine has a molecular weight of 446.61 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 58199734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).