1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

C21H31FN6O2 — CID 172590664

IUPAC1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc(F)c(N3CCCC(C(=O)N4CCCC4)C3)n2)CC1
InChIInChI=1S/C21H31FN6O2/c1-15(29)26-11-6-17(7-12-26)24-21-23-13-18(22)19(25-21)28-10-4-5-16(14-28)20(30)27-8-2-3-9-27/h13,16-17H,2-12,14H2,1H3,(H,23,24,25)
InChIKeyQSTALWPJICSWDA-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.88
Rot. Bonds4

About 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 172590664) has the molecular formula C21H31FN6O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID172590664
Molecular FormulaC21H31FN6O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc(F)c(N3CCCC(C(=O)N4CCCC4)C3)n2)CC1
InChIInChI=1S/C21H31FN6O2/c1-15(29)26-11-6-17(7-12-26)24-21-23-13-18(22)19(25-21)28-10-4-5-16(14-28)20(30)27-8-2-3-9-27/h13,16-17H,2-12,14H2,1H3,(H,23,24,25)
InChIKeyQSTALWPJICSWDA-UHFFFAOYSA-N
XLogP1.88
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone 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 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 172590664) is 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncc(F)c(N3CCCC(C(=O)N4CCCC4)C3)n2)CC1.
What is the InChIKey of 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is QSTALWPJICSWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O2/c1-15(29)26-11-6-17(7-12-26)24-21-23-13-18(22)19(25-21)28-10-4-5-16(14-28)20(30)27-8-2-3-9-27/h13,16-17H,2-12,14H2,1H3,(H,23,24,25).
What are the key properties of 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 418.52 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-fluoro-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 172590664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).