N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C23H40N6O — CID 53174331

IUPACN-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1
InChIInChI=1S/C23H40N6O/c1-2-11-24-21-17-22(27-19-26-21)29-15-7-8-20(18-29)9-10-23(30)25-12-16-28-13-5-3-4-6-14-28/h17,19-20H,2-16,18H2,1H3,(H,25,30)(H,24,26,27)
InChIKeyZQPJLCJCJCJLQP-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.29
Rot. Bonds10

About N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 53174331) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
PubChem CID53174331
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1
InChIInChI=1S/C23H40N6O/c1-2-11-24-21-17-22(27-19-26-21)29-15-7-8-20(18-29)9-10-23(30)25-12-16-28-13-5-3-4-6-14-28/h17,19-20H,2-16,18H2,1H3,(H,25,30)(H,24,26,27)
InChIKeyZQPJLCJCJCJLQP-UHFFFAOYSA-N
XLogP3.29
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 53174331) is N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The InChIKey is ZQPJLCJCJCJLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-2-11-24-21-17-22(27-19-26-21)29-15-7-8-20(18-29)9-10-23(30)25-12-16-28-13-5-3-4-6-14-28/h17,19-20H,2-16,18H2,1H3,(H,25,30)(H,24,26,27).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 416.61 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 53174331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).