1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone

C27H34N6O3 — CID 118881360

IUPAC1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccncc3)cc(N(C)C3CCN(C(C)=O)CC3)n2)c1
InChIInChI=1S/C27H34N6O3/c1-19(34)33-13-9-22(10-14-33)32(3)26-16-25(20-7-11-29-12-8-20)30-27(31-26)21-5-4-6-24(15-21)36-18-23(35)17-28-2/h4-8,11-12,15-16,22-23,28,35H,9-10,13-14,17-18H2,1-3H3
InChIKeyHBCBZGZRFCSMMO-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.61
Rot. Bonds9

About 1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone

1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone (PubChem CID 118881360) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone
PubChem CID118881360
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccncc3)cc(N(C)C3CCN(C(C)=O)CC3)n2)c1
InChIInChI=1S/C27H34N6O3/c1-19(34)33-13-9-22(10-14-33)32(3)26-16-25(20-7-11-29-12-8-20)30-27(31-26)21-5-4-6-24(15-21)36-18-23(35)17-28-2/h4-8,11-12,15-16,22-23,28,35H,9-10,13-14,17-18H2,1-3H3
InChIKeyHBCBZGZRFCSMMO-UHFFFAOYSA-N
XLogP2.61
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]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-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone (CID 118881360) is 1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone is CNCC(O)COc1cccc(-c2nc(-c3ccncc3)cc(N(C)C3CCN(C(C)=O)CC3)n2)c1.
What is the InChIKey of 1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone?
The InChIKey is HBCBZGZRFCSMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-19(34)33-13-9-22(10-14-33)32(3)26-16-25(20-7-11-29-12-8-20)30-27(31-26)21-5-4-6-24(15-21)36-18-23(35)17-28-2/h4-8,11-12,15-16,22-23,28,35H,9-10,13-14,17-18H2,1-3H3.
What are the key properties of 1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone?
1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone has a molecular weight of 490.61 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 118881360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).