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

C22H38N6O — CID 53174256

IUPAC3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(CCC)CC3)C2)ncn1
InChIInChI=1S/C22H38N6O/c1-3-9-23-20-16-21(25-18-24-20)28-11-5-6-19(17-28)7-8-22(29)27-14-12-26(10-4-2)13-15-27/h16,18-19H,3-15,17H2,1-2H3,(H,23,24,25)
InChIKeyNTYABKTXDWNZRB-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.85
Rot. Bonds9

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

3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one (PubChem CID 53174256) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
PubChem CID53174256
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC Name3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
SMILESCCCNc1cc(N2CCCC(CCC(=O)N3CCN(CCC)CC3)C2)ncn1
InChIInChI=1S/C22H38N6O/c1-3-9-23-20-16-21(25-18-24-20)28-11-5-6-19(17-28)7-8-22(29)27-14-12-26(10-4-2)13-15-27/h16,18-19H,3-15,17H2,1-2H3,(H,23,24,25)
InChIKeyNTYABKTXDWNZRB-UHFFFAOYSA-N
XLogP2.85
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one (CID 53174256) is 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one is CCCNc1cc(N2CCCC(CCC(=O)N3CCN(CCC)CC3)C2)ncn1.
What is the InChIKey of 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one?
The InChIKey is NTYABKTXDWNZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-3-9-23-20-16-21(25-18-24-20)28-11-5-6-19(17-28)7-8-22(29)27-14-12-26(10-4-2)13-15-27/h16,18-19H,3-15,17H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one?
3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one has a molecular weight of 402.59 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-propylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 53174256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).