N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide

C25H30FN5O2S — CID 58603458

IUPACN-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1)C[C@@H]1CCCN1
InChIInChI=1S/C25H30FN5O2S/c1-34(32,33)31(18-23-9-4-12-27-23)17-20-6-2-7-21(15-20)24-11-14-29-25(30-24)28-13-10-19-5-3-8-22(26)16-19/h2-3,5-8,11,14-16,23,27H,4,9-10,12-13,17-18H2,1H3,(H,28,29,30)/t23-/m0/s1
InChIKeyDBMQKVIVDARPAF-QHCPKHFHSA-N
MW483.61 g/mol
LogP3.45
Rot. Bonds10

About N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide

N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 58603458) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
PubChem CID58603458
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC NameN-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1)C[C@@H]1CCCN1
InChIInChI=1S/C25H30FN5O2S/c1-34(32,33)31(18-23-9-4-12-27-23)17-20-6-2-7-21(15-20)24-11-14-29-25(30-24)28-13-10-19-5-3-8-22(26)16-19/h2-3,5-8,11,14-16,23,27H,4,9-10,12-13,17-18H2,1H3,(H,28,29,30)/t23-/m0/s1
InChIKeyDBMQKVIVDARPAF-QHCPKHFHSA-N
XLogP3.45
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
CID 59341037
N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine
CID 58603492
N-[[3-[2-(2-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603675
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-amine
CID 76835885
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
CID 58603430
N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 143078380
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-pyrrolidin-3-ylmethanesulfonamide
CID 58603587
4-[2-[[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide;methane;N-[2-(4-methylphenyl)ethyl]-4-[3-[[[(3R,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine;3-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 159975156
3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603371
N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199863
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine
CID 58603650
N-ethyl-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607953

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide (CID 58603458) is N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1)C[C@@H]1CCCN1.
What is the InChIKey of N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
The InChIKey is DBMQKVIVDARPAF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-34(32,33)31(18-23-9-4-12-27-23)17-20-6-2-7-21(15-20)24-11-14-29-25(30-24)28-13-10-19-5-3-8-22(26)16-19/h2-3,5-8,11,14-16,23,27H,4,9-10,12-13,17-18H2,1H3,(H,28,29,30)/t23-/m0/s1.
What are the key properties of N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 483.61 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 58603458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).