[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone

C28H33FN8O3 — CID 67632182

IUPAC[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone
SMILESNCC(CN1CCC(Oc2cc(F)cc(C(=O)N3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C28H33FN8O3/c29-21-11-19(28(38)36-7-9-39-10-8-36)12-24(13-21)40-23-2-5-35(6-3-23)17-22(14-30)37-16-20(15-34-37)26-25-1-4-31-27(25)33-18-32-26/h1,4,11-13,15-16,18,22-23H,2-3,5-10,14,17,30H2,(H,31,32,33)
InChIKeyRDFSMJIJMOOARG-UHFFFAOYSA-N
MW548.62 g/mol
LogP2.48
Rot. Bonds8

About [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone

[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone (PubChem CID 67632182) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone
PubChem CID67632182
Molecular FormulaC28H33FN8O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC Name[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone
SMILESNCC(CN1CCC(Oc2cc(F)cc(C(=O)N3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C28H33FN8O3/c29-21-11-19(28(38)36-7-9-39-10-8-36)12-24(13-21)40-23-2-5-35(6-3-23)17-22(14-30)37-16-20(15-34-37)26-25-1-4-31-27(25)33-18-32-26/h1,4,11-13,15-16,18,22-23H,2-3,5-10,14,17,30H2,(H,31,32,33)
InChIKeyRDFSMJIJMOOARG-UHFFFAOYSA-N
XLogP2.48
TPSA127.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone 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-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone (CID 67632182) is [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone is NCC(CN1CCC(Oc2cc(F)cc(C(=O)N3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone?
The InChIKey is RDFSMJIJMOOARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3/c29-21-11-19(28(38)36-7-9-39-10-8-36)12-24(13-21)40-23-2-5-35(6-3-23)17-22(14-30)37-16-20(15-34-37)26-25-1-4-31-27(25)33-18-32-26/h1,4,11-13,15-16,18,22-23H,2-3,5-10,14,17,30H2,(H,31,32,33).
What are the key properties of [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone?
[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone has a molecular weight of 548.62 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67632182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).