6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine

C23H25ClF2N6 — CID 163626376

IUPAC6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESCNCC(c1ccc(F)c(Cl)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25ClF2N6/c1-28-13-20(16-4-7-19(26)18(24)12-16)31-8-10-32(11-9-31)23-21(22(27)29-14-30-23)15-2-5-17(25)6-3-15/h2-7,12,14,20,28H,8-11,13H2,1H3,(H2,27,29,30)
InChIKeyHSJMLAVNEXKXLG-UHFFFAOYSA-N
MW458.94 g/mol
LogP3.74
Rot. Bonds6

About 6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine

6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (PubChem CID 163626376) has the molecular formula C23H25ClF2N6 and a molecular weight of 458.94 g/mol. Its IUPAC name is 6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
PubChem CID163626376
Molecular FormulaC23H25ClF2N6
Molecular Weight458.94 g/mol
Exact Mass458.18
IUPAC Name6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESCNCC(c1ccc(F)c(Cl)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25ClF2N6/c1-28-13-20(16-4-7-19(26)18(24)12-16)31-8-10-32(11-9-31)23-21(22(27)29-14-30-23)15-2-5-17(25)6-3-15/h2-7,12,14,20,28H,8-11,13H2,1H3,(H2,27,29,30)
InChIKeyHSJMLAVNEXKXLG-UHFFFAOYSA-N
XLogP3.74
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516562
6-[4-(2-amino-1-phenylethyl)piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89446774
methyl 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
CID 89446656
6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516648
4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid
CID 142798816
6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one
CID 89446627
4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153078
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
CID 89442472
2-(4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylethanamine
CID 22692501
2-(4-chlorophenyl)-2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanol
CID 138996774
4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286
6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine
CID 89446794

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (CID 163626376) is 6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is CNCC(c1ccc(F)c(Cl)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The InChIKey is HSJMLAVNEXKXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N6/c1-28-13-20(16-4-7-19(26)18(24)12-16)31-8-10-32(11-9-31)23-21(22(27)29-14-30-23)15-2-5-17(25)6-3-15/h2-7,12,14,20,28H,8-11,13H2,1H3,(H2,27,29,30).
What are the key properties of 6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine has a molecular weight of 458.94 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 163626376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).