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

C19H21FN6O2S — CID 142615181

IUPAC1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(Nc3cc(C)ns3)nc3[nH]cc(C)c23)C1
InChIInChI=1S/C19H21FN6O2S/c1-4-15(27)26-6-5-12(20)13(9-26)28-18-16-10(2)8-21-17(16)23-19(24-18)22-14-7-11(3)25-29-14/h4,7-8,12-13H,1,5-6,9H2,2-3H3,(H2,21,22,23,24)/t12-,13+/m1/s1
InChIKeyJMGAJIMHWVWABN-OLZOCXBDSA-N
MW416.48 g/mol
LogP3.28
Rot. Bonds5

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

1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142615181) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID142615181
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(Nc3cc(C)ns3)nc3[nH]cc(C)c23)C1
InChIInChI=1S/C19H21FN6O2S/c1-4-15(27)26-6-5-12(20)13(9-26)28-18-16-10(2)8-21-17(16)23-19(24-18)22-14-7-11(3)25-29-14/h4,7-8,12-13H,1,5-6,9H2,2-3H3,(H2,21,22,23,24)/t12-,13+/m1/s1
InChIKeyJMGAJIMHWVWABN-OLZOCXBDSA-N
XLogP3.28
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one with MolForge

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CID 142615194
1-[(3R,4S)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
CID 142755103
1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
CID 142755118

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 142615181) is 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(Nc3cc(C)ns3)nc3[nH]cc(C)c23)C1.
What is the InChIKey of 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JMGAJIMHWVWABN-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-4-15(27)26-6-5-12(20)13(9-26)28-18-16-10(2)8-21-17(16)23-19(24-18)22-14-7-11(3)25-29-14/h4,7-8,12-13H,1,5-6,9H2,2-3H3,(H2,21,22,23,24)/t12-,13+/m1/s1.
What are the key properties of 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 416.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142615181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).