1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C19H24N6O2 — CID 118116053

IUPAC1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)N4CCCC4)c23)C1
InChIInChI=1S/C19H24N6O2/c1-2-15(26)25-9-5-6-13(11-25)23-18-16-14(10-20-17(16)21-12-22-18)19(27)24-7-3-4-8-24/h2,10,12-13H,1,3-9,11H2,(H2,20,21,22,23)/t13-/m1/s1
InChIKeySJIBVGCVYHRTEQ-CYBMUJFWSA-N
MW368.44 g/mol
LogP1.78
Rot. Bonds4

About 1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118116053) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID118116053
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)N4CCCC4)c23)C1
InChIInChI=1S/C19H24N6O2/c1-2-15(26)25-9-5-6-13(11-25)23-18-16-14(10-20-17(16)21-12-22-18)19(27)24-7-3-4-8-24/h2,10,12-13H,1,3-9,11H2,(H2,20,21,22,23)/t13-/m1/s1
InChIKeySJIBVGCVYHRTEQ-CYBMUJFWSA-N
XLogP1.78
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-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-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 118116053) is 1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)N4CCCC4)c23)C1.
What is the InChIKey of 1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SJIBVGCVYHRTEQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-2-15(26)25-9-5-6-13(11-25)23-18-16-14(10-20-17(16)21-12-22-18)19(27)24-7-3-4-8-24/h2,10,12-13H,1,3-9,11H2,(H2,20,21,22,23)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 368.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-(pyrrolidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118116053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).