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

C26H38N6O2 — CID 53174253

IUPAC1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)C2)ncn1
InChIInChI=1S/C26H38N6O2/c1-3-11-27-24-18-25(29-20-28-24)32-12-5-6-21(19-32)9-10-26(33)31-15-13-30(14-16-31)22-7-4-8-23(17-22)34-2/h4,7-8,17-18,20-21H,3,5-6,9-16,19H2,1-2H3,(H,27,28,29)
InChIKeyMRRDUWABPODRII-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.65
Rot. Bonds9

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

1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (PubChem CID 53174253) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
PubChem CID53174253
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)C2)ncn1
InChIInChI=1S/C26H38N6O2/c1-3-11-27-24-18-25(29-20-28-24)32-12-5-6-21(19-32)9-10-26(33)31-15-13-30(14-16-31)22-7-4-8-23(17-22)34-2/h4,7-8,17-18,20-21H,3,5-6,9-16,19H2,1-2H3,(H,27,28,29)
InChIKeyMRRDUWABPODRII-UHFFFAOYSA-N
XLogP3.65
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 53174467
N-(3-methoxyphenyl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174306
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 53174516
3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95102936
N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102904
3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53188596
tert-butyl 4-[3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103020
tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103021
N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102864
N-(3-methylphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102785
N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102834
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 95103263

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one (CID 53174253) is 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is CCCNc1cc(N2CCCC(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)C2)ncn1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
The InChIKey is MRRDUWABPODRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-3-11-27-24-18-25(29-20-28-24)32-12-5-6-21(19-32)9-10-26(33)31-15-13-30(14-16-31)22-7-4-8-23(17-22)34-2/h4,7-8,17-18,20-21H,3,5-6,9-16,19H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one?
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one has a molecular weight of 466.63 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 53174253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).