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

C15H19N5O2 — CID 118115655

IUPAC1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1CO
InChIInChI=1S/C15H19N5O2/c1-2-13(22)20-7-10(3-4-11(20)8-21)19-15-12-5-6-16-14(12)17-9-18-15/h2,5-6,9-11,21H,1,3-4,7-8H2,(H2,16,17,18,19)/t10-,11-/m1/s1
InChIKeyDVFKFBAEIOVUBS-GHMZBOCLSA-N
MW301.35 g/mol
LogP0.91
Rot. Bonds4

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

1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115655) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
PubChem CID118115655
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1CO
InChIInChI=1S/C15H19N5O2/c1-2-13(22)20-7-10(3-4-11(20)8-21)19-15-12-5-6-16-14(12)17-9-18-15/h2,5-6,9-11,21H,1,3-4,7-8H2,(H2,16,17,18,19)/t10-,11-/m1/s1
InChIKeyDVFKFBAEIOVUBS-GHMZBOCLSA-N
XLogP0.91
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)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

Related Compounds

Ritlecitinib
CID 118115473
rac-1-((3aR,7aR)-1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)hexahydro-1H-pyrrolo[2,3-c]pyridin-6(2H)-yl)prop-2-en-1-one
CID 118115537
US9617258, Example 11
CID 118115600
US9617258, Example 14
CID 118115718
US9617258, Example 12
CID 118116131
2-cyano-N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 123610694
2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone
CID 58293328
US9617258, Example 128
CID 118115411
1-((2R,5R)-5-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one
CID 118115605
US9617258, Example 75
CID 118115659
US9617258, Example 130
CID 118115706
1-((2S,5S)-5-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one
CID 118115831

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one (CID 118115655) is 1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1CO.
What is the InChIKey of 1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DVFKFBAEIOVUBS-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-2-13(22)20-7-10(3-4-11(20)8-21)19-15-12-5-6-16-14(12)17-9-18-15/h2,5-6,9-11,21H,1,3-4,7-8H2,(H2,16,17,18,19)/t10-,11-/m1/s1.
What are the key properties of 1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 301.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-2-(hydroxymethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).