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

C21H24FN7O2 — CID 142755123

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

1-[(3S,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 142755123) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142755123
• Molecular Formula: C21H24FN7O2
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.20
• IUPAC Name: 1-[(3S,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-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(Nc3cnn(C4CC4)c3)nc3[nH]cc(C)c23)C1
• InChI: InChI=1S/C21H24FN7O2/c1-3-17(30)28-7-6-15(22)16(11-28)31-20-18-12(2)8-23-19(18)26-21(27-20)25-13-9-24-29(10-13)14-4-5-14/h3,8-10,14-16H,1,4-7,11H2,2H3,(H2,23,25,26,27)/t15-,16+/m1/s1
• InChIKey: MHXHZQDDIVMOLK-CVEARBPZSA-N
• XLogP: 3.05
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	3.05
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,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (CID 142755123) is 1-[(3S,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-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,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-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(Nc3cnn(C4CC4)c3)nc3[nH]cc(C)c23)C1.

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

The InChIKey is MHXHZQDDIVMOLK-CVEARBPZSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-3-17(30)28-7-6-15(22)16(11-28)31-20-18-12(2)8-23-19(18)26-21(27-20)25-13-9-24-29(10-13)14-4-5-14/h3,8-10,14-16H,1,4-7,11H2,2H3,(H2,23,25,26,27)/t15-,16+/m1/s1.

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

1-[(3S,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 425.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-[[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142755123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).