3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C22H32N8O — CID 53188504

IUPAC3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ncccn4)CC3)CC2)ncn1
InChIInChI=1S/C22H32N8O/c1-2-23-19-16-20(27-17-26-19)28-10-6-18(7-11-28)4-5-21(31)29-12-14-30(15-13-29)22-24-8-3-9-25-22/h3,8-9,16-18H,2,4-7,10-15H2,1H3,(H,23,26,27)
InChIKeyWOZDDJUWJUEQOQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.04
Rot. Bonds7

About 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 53188504) has the molecular formula C22H32N8O and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID53188504
Molecular FormulaC22H32N8O
Molecular Weight424.55 g/mol
Exact Mass424.27
IUPAC Name3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ncccn4)CC3)CC2)ncn1
InChIInChI=1S/C22H32N8O/c1-2-23-19-16-20(27-17-26-19)28-10-6-18(7-11-28)4-5-21(31)29-12-14-30(15-13-29)22-24-8-3-9-25-22/h3,8-9,16-18H,2,4-7,10-15H2,1H3,(H,23,26,27)
InChIKeyWOZDDJUWJUEQOQ-UHFFFAOYSA-N
XLogP2.04
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654592
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}-N-(3-methylbutyl)acetamide
CID 53189388
US9624218, Example 1
CID 138374292
US9624218, Example 7
CID 138374297
US9624218, Example 10
CID 138374298
US11033539, Cpd. No. 6-58
CID 162370282
N-(cyclohexylmethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3223371
N-Ethyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
CID 3224207
N-[2-(pyrimidin-2-ylamino)ethyl]cyclopentanecarboxamide
CID 40150165
1-pyrimidin-2-yl-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 53501839
1-butanoyl-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 53501867
N-{[4-(dimethylamino)pyrimidin-2-yl]methyl}cyclohexanecarboxamide
CID 72718211

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 53188504) is 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is CCNc1cc(N2CCC(CCC(=O)N3CCN(c4ncccn4)CC3)CC2)ncn1.
What is the InChIKey of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is WOZDDJUWJUEQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O/c1-2-23-19-16-20(27-17-26-19)28-10-6-18(7-11-28)4-5-21(31)29-12-14-30(15-13-29)22-24-8-3-9-25-22/h3,8-9,16-18H,2,4-7,10-15H2,1H3,(H,23,26,27).
What are the key properties of 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 424.55 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 53188504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).