tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

C22H30FN5O3 — CID 146251848

IUPACtert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCCN)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C22H30FN5O3/c1-22(2,3)31-21(30)27-13-11-26(12-14-27)19-20(29)28(15-17(25-19)5-4-10-24)18-8-6-16(23)7-9-18/h6-9,15H,4-5,10-14,24H2,1-3H3
InChIKeyHLNRTTCSHBVTPO-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.32
Rot. Bonds5

About tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 146251848) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
PubChem CID146251848
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Nametert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCCN)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C22H30FN5O3/c1-22(2,3)31-21(30)27-13-11-26(12-14-27)19-20(29)28(15-17(25-19)5-4-10-24)18-8-6-16(23)7-9-18/h6-9,15H,4-5,10-14,24H2,1-3H3
InChIKeyHLNRTTCSHBVTPO-UHFFFAOYSA-N
XLogP2.32
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate
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tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (CID 146251848) is tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(CCCN)cn(-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is HLNRTTCSHBVTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-22(2,3)31-21(30)27-13-11-26(12-14-27)19-20(29)28(15-17(25-19)5-4-10-24)18-8-6-16(23)7-9-18/h6-9,15H,4-5,10-14,24H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).