1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one

C24H40N6O — CID 66903973

IUPAC1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C24H40N6O/c1-2-23(31)29-17-11-21(12-18-29)30-16-8-5-9-20(19-30)26-24-25-13-10-22(27-24)28-14-6-3-4-7-15-28/h10,13,20-21H,2-9,11-12,14-19H2,1H3,(H,25,26,27)
InChIKeyDTQMDXLQVXWZBL-UHFFFAOYSA-N
MW428.63 g/mol
LogP3.52
Rot. Bonds5

About 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one

1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 66903973) has the molecular formula C24H40N6O and a molecular weight of 428.63 g/mol. Its IUPAC name is 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one
PubChem CID66903973
Molecular FormulaC24H40N6O
Molecular Weight428.63 g/mol
Exact Mass428.33
IUPAC Name1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C24H40N6O/c1-2-23(31)29-17-11-21(12-18-29)30-16-8-5-9-20(19-30)26-24-25-13-10-22(27-24)28-14-6-3-4-7-15-28/h10,13,20-21H,2-9,11-12,14-19H2,1H3,(H,25,26,27)
InChIKeyDTQMDXLQVXWZBL-UHFFFAOYSA-N
XLogP3.52
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-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

1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]pentan-1-one
CID 66903713
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66904690
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 66903611
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66903088
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 66904486
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one
CID 66903475
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cyclopentylazepan-3-amine
CID 66903248
[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
CID 66904075
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one
CID 66904157
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-propylpiperidin-4-yl)azepan-3-amine
CID 66903567
4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one (CID 66903973) is 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.
What is the InChIKey of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is DTQMDXLQVXWZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O/c1-2-23(31)29-17-11-21(12-18-29)30-16-8-5-9-20(19-30)26-24-25-13-10-22(27-24)28-14-6-3-4-7-15-28/h10,13,20-21H,2-9,11-12,14-19H2,1H3,(H,25,26,27).
What are the key properties of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one?
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 428.63 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 66903973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).