1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone

C16H25N5O2 — CID 126887440

IUPAC1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(CN2CCC(Nc3ccncn3)CC2)C1
InChIInChI=1S/C16H25N5O2/c1-13(22)21-9-5-16(23,11-21)10-20-7-3-14(4-8-20)19-15-2-6-17-12-18-15/h2,6,12,14,23H,3-5,7-11H2,1H3,(H,17,18,19)
InChIKeyJSVBPTYBNPWAHK-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.34
Rot. Bonds4

About 1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone

1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 126887440) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID126887440
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(CN2CCC(Nc3ccncn3)CC2)C1
InChIInChI=1S/C16H25N5O2/c1-13(22)21-9-5-16(23,11-21)10-20-7-3-14(4-8-20)19-15-2-6-17-12-18-15/h2,6,12,14,23H,3-5,7-11H2,1H3,(H,17,18,19)
InChIKeyJSVBPTYBNPWAHK-UHFFFAOYSA-N
XLogP0.34
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-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-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone (CID 126887440) is 1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(O)(CN2CCC(Nc3ccncn3)CC2)C1.
What is the InChIKey of 1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is JSVBPTYBNPWAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-13(22)21-9-5-16(23,11-21)10-20-7-3-14(4-8-20)19-15-2-6-17-12-18-15/h2,6,12,14,23H,3-5,7-11H2,1H3,(H,17,18,19).
What are the key properties of 1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?
1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 319.41 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 126887440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).