1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine

C22H25F2N5 — CID 15729917

IUPAC1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine
SMILESNC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12
InChIInChI=1S/C22H25F2N5/c23-16-14-26-22(27-15-16)29-12-10-28(11-13-29)9-3-6-21(25)19-7-8-20(24)18-5-2-1-4-17(18)19/h1-2,4-5,7-8,14-15,21H,3,6,9-13,25H2
InChIKeySSHITTRBCXPLJT-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.51
Rot. Bonds6

About 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine

1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine (PubChem CID 15729917) has the molecular formula C22H25F2N5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine
PubChem CID15729917
Molecular FormulaC22H25F2N5
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine
SMILESNC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12
InChIInChI=1S/C22H25F2N5/c23-16-14-26-22(27-15-16)29-12-10-28(11-13-29)9-3-6-21(25)19-7-8-20(24)18-5-2-1-4-17(18)19/h1-2,4-5,7-8,14-15,21H,3,6,9-13,25H2
InChIKeySSHITTRBCXPLJT-UHFFFAOYSA-N
XLogP3.51
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine (CID 15729917) is 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine is NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12.
What is the InChIKey of 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine?
The InChIKey is SSHITTRBCXPLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5/c23-16-14-26-22(27-15-16)29-12-10-28(11-13-29)9-3-6-21(25)19-7-8-20(24)18-5-2-1-4-17(18)19/h1-2,4-5,7-8,14-15,21H,3,6,9-13,25H2.
What are the key properties of 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine?
1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine has a molecular weight of 397.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 15729917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).