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

C21H34N6O2 — CID 53174304

IUPAC1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(C(C)=O)CC3)C2)ncn1
InChIInChI=1S/C21H34N6O2/c1-3-8-22-19-14-20(24-16-23-19)27-9-4-5-18(15-27)6-7-21(29)26-12-10-25(11-13-26)17(2)28/h14,16,18H,3-13,15H2,1-2H3,(H,22,23,24)
InChIKeyGMICCCLSNKPRFX-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.99
Rot. Bonds7

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

1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (PubChem CID 53174304) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
PubChem CID53174304
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(C(C)=O)CC3)C2)ncn1
InChIInChI=1S/C21H34N6O2/c1-3-8-22-19-14-20(24-16-23-19)27-9-4-5-18(15-27)6-7-21(29)26-12-10-25(11-13-26)17(2)28/h14,16,18H,3-13,15H2,1-2H3,(H,22,23,24)
InChIKeyGMICCCLSNKPRFX-UHFFFAOYSA-N
XLogP1.99
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[3,3-Dimethyl-4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione
CID 44292505
(4-Methylpiperidin-1-yl)-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 53170408
[1-[6-(Dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 155515923
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}-N-(3-methylbutyl)acetamide
CID 53189388
N-(Cyclohexylmethyl)-1-(pyrimidin-2-YL)piperidine-3-carboxamide
CID 3223371
N-{[4-(dimethylamino)pyrimidin-2-yl]methyl}cyclohexanecarboxamide
CID 72718211
[1-[6-(Cyclopentylamino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 155542518
N-(4-piperazin-1-ylpyrimidin-2-yl)cyclopentanecarboxamide
CID 172434262
N-(cyclopropylmethyl)-3-{1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl}propanamide
CID 53188682
3-{1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl}-N-(2-piperidin-1-ylethyl)propanamide
CID 53188797
N-ethyl-6-{4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidin-1-yl}pyrimidin-4-amine
CID 53188504
N-cyclopentyl-3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl}propanamide
CID 53188519

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (CID 53174304) is 1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is CCCNc1cc(N2CCCC(CCC(=O)N3CCN(C(C)=O)CC3)C2)ncn1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The InChIKey is GMICCCLSNKPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-3-8-22-19-14-20(24-16-23-19)27-9-4-5-18(15-27)6-7-21(29)26-12-10-25(11-13-26)17(2)28/h14,16,18H,3-13,15H2,1-2H3,(H,22,23,24).
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one has a molecular weight of 402.54 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 53174304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).