1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one

C16H21N5O2 — CID 175800474

IUPAC1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCO[C@H](CNc2cnnc3[nH]ccc23)[C@@H]1CC
InChIInChI=1S/C16H21N5O2/c1-3-13-14(23-8-7-21(13)15(22)4-2)10-18-12-9-19-20-16-11(12)5-6-17-16/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H2,17,18,20)/t13-,14+/m0/s1
InChIKeyJVGXVNQSRIUJDO-UONOGXRCSA-N
MW315.38 g/mol
LogP1.56
Rot. Bonds5

About 1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one

1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 175800474) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one
PubChem CID175800474
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCO[C@H](CNc2cnnc3[nH]ccc23)[C@@H]1CC
InChIInChI=1S/C16H21N5O2/c1-3-13-14(23-8-7-21(13)15(22)4-2)10-18-12-9-19-20-16-11(12)5-6-17-16/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H2,17,18,20)/t13-,14+/m0/s1
InChIKeyJVGXVNQSRIUJDO-UONOGXRCSA-N
XLogP1.56
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one 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-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one (CID 175800474) is 1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCO[C@H](CNc2cnnc3[nH]ccc23)[C@@H]1CC.
What is the InChIKey of 1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is JVGXVNQSRIUJDO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-13-14(23-8-7-21(13)15(22)4-2)10-18-12-9-19-20-16-11(12)5-6-17-16/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H2,17,18,20)/t13-,14+/m0/s1.
What are the key properties of 1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one?
1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 315.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 175800474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).