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

C19H24FN5O2 — CID 177243276

IUPAC1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](F)C[C@@H](Nc2ncnc3[nH]cc(C4CCOCC4)c23)C1
InChIInChI=1S/C19H24FN5O2/c1-2-16(26)25-9-13(20)7-14(10-25)24-19-17-15(12-3-5-27-6-4-12)8-21-18(17)22-11-23-19/h2,8,11-14H,1,3-7,9-10H2,(H2,21,22,23,24)/t13-,14-/m1/s1
InChIKeyIHWABMWCRGRJNK-ZIAGYGMSSA-N
MW373.43 g/mol
LogP2.39
Rot. Bonds4

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

1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 177243276) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID177243276
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](F)C[C@@H](Nc2ncnc3[nH]cc(C4CCOCC4)c23)C1
InChIInChI=1S/C19H24FN5O2/c1-2-16(26)25-9-13(20)7-14(10-25)24-19-17-15(12-3-5-27-6-4-12)8-21-18(17)22-11-23-19/h2,8,11-14H,1,3-7,9-10H2,(H2,21,22,23,24)/t13-,14-/m1/s1
InChIKeyIHWABMWCRGRJNK-ZIAGYGMSSA-N
XLogP2.39
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
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-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 177243276) is 1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-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,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](F)C[C@@H](Nc2ncnc3[nH]cc(C4CCOCC4)c23)C1.
What is the InChIKey of 1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IHWABMWCRGRJNK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-2-16(26)25-9-13(20)7-14(10-25)24-19-17-15(12-3-5-27-6-4-12)8-21-18(17)22-11-23-19/h2,8,11-14H,1,3-7,9-10H2,(H2,21,22,23,24)/t13-,14-/m1/s1.
What are the key properties of 1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 373.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177243276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).