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

C16H21N5O — CID 118115706

IUPAC1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H21N5O/c1-4-14(22)21-8-6-11(2)13(9-21)20(3)16-12-5-7-17-15(12)18-10-19-16/h4-5,7,10-11,13H,1,6,8-9H2,2-3H3,(H,17,18,19)/t11-,13+/m1/s1
InChIKeyFNXSSGUJRSBRDD-YPMHNXCESA-N
MW299.38 g/mol
LogP1.82
Rot. Bonds3

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

1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115706) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID118115706
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H21N5O/c1-4-14(22)21-8-6-11(2)13(9-21)20(3)16-12-5-7-17-15(12)18-10-19-16/h4-5,7,10-11,13H,1,6,8-9H2,2-3H3,(H,17,18,19)/t11-,13+/m1/s1
InChIKeyFNXSSGUJRSBRDD-YPMHNXCESA-N
XLogP1.82
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (CID 118115706) is 1-[(3R,4R)-4-methyl-3-[methyl(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,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FNXSSGUJRSBRDD-YPMHNXCESA-N. The full InChI is InChI=1S/C16H21N5O/c1-4-14(22)21-8-6-11(2)13(9-21)20(3)16-12-5-7-17-15(12)18-10-19-16/h4-5,7,10-11,13H,1,6,8-9H2,2-3H3,(H,17,18,19)/t11-,13+/m1/s1.
What are the key properties of 1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 299.38 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).