1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one

C23H40N6O — CID 53174303

IUPAC1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESCCCCN1CCN(C(=O)CCC2CCCN(c3cc(NCCC)ncn3)C2)CC1
InChIInChI=1S/C23H40N6O/c1-3-5-11-27-13-15-28(16-14-27)23(30)9-8-20-7-6-12-29(18-20)22-17-21(24-10-4-2)25-19-26-22/h17,19-20H,3-16,18H2,1-2H3,(H,24,25,26)
InChIKeyWVAVSMPZFLEEBX-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.24
Rot. Bonds10

About 1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one

1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (PubChem CID 53174303) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
PubChem CID53174303
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC Name1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESCCCCN1CCN(C(=O)CCC2CCCN(c3cc(NCCC)ncn3)C2)CC1
InChIInChI=1S/C23H40N6O/c1-3-5-11-27-13-15-28(16-14-27)23(30)9-8-20-7-6-12-29(18-20)22-17-21(24-10-4-2)25-19-26-22/h17,19-20H,3-16,18H2,1-2H3,(H,24,25,26)
InChIKeyWVAVSMPZFLEEBX-UHFFFAOYSA-N
XLogP3.24
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (CID 53174303) is 1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is CCCCN1CCN(C(=O)CCC2CCCN(c3cc(NCCC)ncn3)C2)CC1.
What is the InChIKey of 1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The InChIKey is WVAVSMPZFLEEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-3-5-11-27-13-15-28(16-14-27)23(30)9-8-20-7-6-12-29(18-20)22-17-21(24-10-4-2)25-19-26-22/h17,19-20H,3-16,18H2,1-2H3,(H,24,25,26).
What are the key properties of 1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one has a molecular weight of 416.61 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 53174303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).