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

C22H24F2N6 — CID 71516562

IUPAC6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESNCC(c1cccc(F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24F2N6/c23-17-6-4-15(5-7-17)20-21(26)27-14-28-22(20)30-10-8-29(9-11-30)19(13-25)16-2-1-3-18(24)12-16/h1-7,12,14,19H,8-11,13,25H2,(H2,26,27,28)
InChIKeyAVAIWPYMCQSQRB-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.83
Rot. Bonds5

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

6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (PubChem CID 71516562) has the molecular formula C22H24F2N6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
PubChem CID71516562
Molecular FormulaC22H24F2N6
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESNCC(c1cccc(F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24F2N6/c23-17-6-4-15(5-7-17)20-21(26)27-14-28-22(20)30-10-8-29(9-11-30)19(13-25)16-2-1-3-18(24)12-16/h1-7,12,14,19H,8-11,13,25H2,(H2,26,27,28)
InChIKeyAVAIWPYMCQSQRB-UHFFFAOYSA-N
XLogP2.83
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (CID 71516562) is 6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is NCC(c1cccc(F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The InChIKey is AVAIWPYMCQSQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6/c23-17-6-4-15(5-7-17)20-21(26)27-14-28-22(20)30-10-8-29(9-11-30)19(13-25)16-2-1-3-18(24)12-16/h1-7,12,14,19H,8-11,13,25H2,(H2,26,27,28).
What are the key properties of 6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine has a molecular weight of 410.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 71516562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).