1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

C31H33FN6O4S — CID 170746657

About 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170746657) has the molecular formula C31H33FN6O4S and a molecular weight of 604.71 g/mol. Its IUPAC name is 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 170746657
• Molecular Formula: C31H33FN6O4S
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.23
• IUPAC Name: 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(O[C@H]5CCCN(S(=O)(=O)c6ccccc6)C5)cc4F)c23)CC1
• InChI: InChI=1S/C31H33FN6O4S/c1-2-28(39)37-15-12-21(13-16-37)25-18-33-30-29(25)31(35-20-34-30)36-27-11-10-22(17-26(27)32)42-23-7-6-14-38(19-23)43(40,41)24-8-4-3-5-9-24/h2-5,8-11,17-18,20-21,23H,1,6-7,12-16,19H2,(H2,33,34,35,36)/t23-/m0/s1
• InChIKey: ZICYXWITLFIUJC-QHCPKHFHSA-N
• XLogP: 4.96
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	4.96
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-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 170746657) is 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(O[C@H]5CCCN(S(=O)(=O)c6ccccc6)C5)cc4F)c23)CC1.

What is the InChIKey of 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZICYXWITLFIUJC-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33FN6O4S/c1-2-28(39)37-15-12-21(13-16-37)25-18-33-30-29(25)31(35-20-34-30)36-27-11-10-22(17-26(27)32)42-23-7-6-14-38(19-23)43(40,41)24-8-4-3-5-9-24/h2-5,8-11,17-18,20-21,23H,1,6-7,12-16,19H2,(H2,33,34,35,36)/t23-/m0/s1.

What are the key properties of 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 604.71 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170746657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).