N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine

C25H29F2N5 — CID 58603666

IUPACN-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
SMILESCc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C25H29F2N5/c1-17-3-4-20(16-32-10-9-28-15-18(32)2)13-23(17)24-6-8-30-25(31-24)29-7-5-19-11-21(26)14-22(27)12-19/h3-4,6,8,11-14,18,28H,5,7,9-10,15-16H2,1-2H3,(H,29,30,31)/t18-/m0/s1
InChIKeyBIPUSMBCCXADRS-SFHVURJKSA-N
MW437.54 g/mol
LogP4.18
Rot. Bonds7

About N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine

N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine (PubChem CID 58603666) has the molecular formula C25H29F2N5 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
PubChem CID58603666
Molecular FormulaC25H29F2N5
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
SMILESCc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C25H29F2N5/c1-17-3-4-20(16-32-10-9-28-15-18(32)2)13-23(17)24-6-8-30-25(31-24)29-7-5-19-11-21(26)14-22(27)12-19/h3-4,6,8,11-14,18,28H,5,7,9-10,15-16H2,1-2H3,(H,29,30,31)/t18-/m0/s1
InChIKeyBIPUSMBCCXADRS-SFHVURJKSA-N
XLogP4.18
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine (CID 58603666) is N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine is Cc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(NCCc2cc(F)cc(F)c2)n1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The InChIKey is BIPUSMBCCXADRS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29F2N5/c1-17-3-4-20(16-32-10-9-28-15-18(32)2)13-23(17)24-6-8-30-25(31-24)29-7-5-19-11-21(26)14-22(27)12-19/h3-4,6,8,11-14,18,28H,5,7,9-10,15-16H2,1-2H3,(H,29,30,31)/t18-/m0/s1.
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine has a molecular weight of 437.54 g/mol, XLogP of 4.18, 7 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-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58603666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).