1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone

C32H40FN9O3 — CID 118140594

IUPAC1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESCNCCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CO)C4)c3F)CC2)cc1
InChIInChI=1S/C32H40FN9O3/c1-34-11-18-45-25-9-7-23(8-10-25)20-39-14-16-40(17-15-39)32-29(33)31(36-24-5-4-12-41(21-24)28(44)22-43)37-30(38-32)26-19-35-42-13-3-2-6-27(26)42/h2-3,6-10,13,19,24,34,43H,4-5,11-12,14-18,20-22H2,1H3,(H,36,37,38)/t24-/m1/s1
InChIKeyIMQZMWFPVUVTOO-XMMPIXPASA-N
MW617.73 g/mol
LogP2.25
Rot. Bonds11

About 1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone

1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 118140594) has the molecular formula C32H40FN9O3 and a molecular weight of 617.73 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
PubChem CID118140594
Molecular FormulaC32H40FN9O3
Molecular Weight617.73 g/mol
Exact Mass617.32
IUPAC Name1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESCNCCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CO)C4)c3F)CC2)cc1
InChIInChI=1S/C32H40FN9O3/c1-34-11-18-45-25-9-7-23(8-10-25)20-39-14-16-40(17-15-39)32-29(33)31(36-24-5-4-12-41(21-24)28(44)22-43)37-30(38-32)26-19-35-42-13-3-2-6-27(26)42/h2-3,6-10,13,19,24,34,43H,4-5,11-12,14-18,20-22H2,1H3,(H,36,37,38)/t24-/m1/s1
InChIKeyIMQZMWFPVUVTOO-XMMPIXPASA-N
XLogP2.25
TPSA123.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone 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-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone (CID 118140594) is 1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone is CNCCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CO)C4)c3F)CC2)cc1.
What is the InChIKey of 1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is IMQZMWFPVUVTOO-XMMPIXPASA-N. The full InChI is InChI=1S/C32H40FN9O3/c1-34-11-18-45-25-9-7-23(8-10-25)20-39-14-16-40(17-15-39)32-29(33)31(36-24-5-4-12-41(21-24)28(44)22-43)37-30(38-32)26-19-35-42-13-3-2-6-27(26)42/h2-3,6-10,13,19,24,34,43H,4-5,11-12,14-18,20-22H2,1H3,(H,36,37,38)/t24-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 617.73 g/mol, XLogP of 2.25, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118140594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).