N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine

C26H31F2N5 — CID 59341037

IUPACN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
SMILESCCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCN1
InChIInChI=1S/C26H31F2N5/c1-2-33(18-24-7-4-10-29-24)17-20-5-3-6-21(13-20)25-9-12-31-26(32-25)30-11-8-19-14-22(27)16-23(28)15-19/h3,5-6,9,12-16,24,29H,2,4,7-8,10-11,17-18H2,1H3,(H,30,31,32)/t24-/m1/s1
InChIKeyFSSFAUWQSQMBMC-XMMPIXPASA-N
MW451.57 g/mol
LogP4.65
Rot. Bonds10

About N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine

N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine (PubChem CID 59341037) has the molecular formula C26H31F2N5 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
PubChem CID59341037
Molecular FormulaC26H31F2N5
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
SMILESCCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCN1
InChIInChI=1S/C26H31F2N5/c1-2-33(18-24-7-4-10-29-24)17-20-5-3-6-21(13-20)25-9-12-31-26(32-25)30-11-8-19-14-22(27)16-23(28)15-19/h3,5-6,9,12-16,24,29H,2,4,7-8,10-11,17-18H2,1H3,(H,30,31,32)/t24-/m1/s1
InChIKeyFSSFAUWQSQMBMC-XMMPIXPASA-N
XLogP4.65
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-amine
CID 76835885
N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 58603458
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine
CID 58603650
N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
CID 143078359
4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603654
N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine
CID 58603492
N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199734
3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603371
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
N,N-bis[(3-fluorophenyl)methyl]-1-[(2R)-piperidin-2-yl]methanamine
CID 95731958
N-[[3-[2-(2-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603675
N-[(3-fluorophenyl)methyl]-2-methyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106605110

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine (CID 59341037) is N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine is CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCN1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine?
The InChIKey is FSSFAUWQSQMBMC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31F2N5/c1-2-33(18-24-7-4-10-29-24)17-20-5-3-6-21(13-20)25-9-12-31-26(32-25)30-11-8-19-14-22(27)16-23(28)15-19/h3,5-6,9,12-16,24,29H,2,4,7-8,10-11,17-18H2,1H3,(H,30,31,32)/t24-/m1/s1.
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine?
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine has a molecular weight of 451.57 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59341037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).