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

C14H17N5O2 — CID 118115778

IUPAC1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](O)[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C14H17N5O2/c1-2-12(21)19-6-4-11(20)10(7-19)18-14-9-3-5-15-13(9)16-8-17-14/h2-3,5,8,10-11,20H,1,4,6-7H2,(H2,15,16,17,18)/t10-,11+/m0/s1
InChIKeyUOVLGWNLDMGPIK-WDEREUQCSA-N
MW287.32 g/mol
LogP0.52
Rot. Bonds3

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

1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115778) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
PubChem CID118115778
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](O)[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C14H17N5O2/c1-2-12(21)19-6-4-11(20)10(7-19)18-14-9-3-5-15-13(9)16-8-17-14/h2-3,5,8,10-11,20H,1,4,6-7H2,(H2,15,16,17,18)/t10-,11+/m0/s1
InChIKeyUOVLGWNLDMGPIK-WDEREUQCSA-N
XLogP0.52
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one (CID 118115778) is 1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](O)[C@@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UOVLGWNLDMGPIK-WDEREUQCSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-2-12(21)19-6-4-11(20)10(7-19)18-14-9-3-5-15-13(9)16-8-17-14/h2-3,5,8,10-11,20H,1,4,6-7H2,(H2,15,16,17,18)/t10-,11+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 287.32 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-hydroxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).