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

C18H18ClFN6O2S — CID 155144270

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

1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 155144270) has the molecular formula C18H18ClFN6O2S and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155144270
• Molecular Formula: C18H18ClFN6O2S
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.09
• IUPAC Name: 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](F)[C@@H](Oc2nc(Nc3cc(C)ns3)nc3[nH]cc(Cl)c23)C1
• InChI: InChI=1S/C18H18ClFN6O2S/c1-3-14(27)26-5-4-11(20)12(8-26)28-17-15-10(19)7-21-16(15)23-18(24-17)22-13-6-9(2)25-29-13/h3,6-7,11-12H,1,4-5,8H2,2H3,(H2,21,22,23,24)/t11-,12-/m0/s1
• InChIKey: WWQMEXIPGWLRIA-RYUDHWBXSA-N
• XLogP: 3.62
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (CID 155144270) is 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](F)[C@@H](Oc2nc(Nc3cc(C)ns3)nc3[nH]cc(Cl)c23)C1.

What is the InChIKey of 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

The InChIKey is WWQMEXIPGWLRIA-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H18ClFN6O2S/c1-3-14(27)26-5-4-11(20)12(8-26)28-17-15-10(19)7-21-16(15)23-18(24-17)22-13-6-9(2)25-29-13/h3,6-7,11-12H,1,4-5,8H2,2H3,(H2,21,22,23,24)/t11-,12-/m0/s1.

What are the key properties of 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 436.90 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-3-[[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155144270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).