1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

C30H30FN7O2S — CID 170746710

About 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170746710) has the molecular formula C30H30FN7O2S and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 170746710
• Molecular Formula: C30H30FN7O2S
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.22
• IUPAC Name: 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2csc3ncnc(Nc4ccc(O/C(N)=C/C=N/Cc5cc(C)ccn5)cc4F)c23)CC1
• InChI: InChI=1S/C30H30FN7O2S/c1-3-27(39)38-12-8-20(9-13-38)23-17-41-30-28(23)29(35-18-36-30)37-25-5-4-22(15-24(25)31)40-26(32)7-10-33-16-21-14-19(2)6-11-34-21/h3-7,10-11,14-15,17-18,20H,1,8-9,12-13,16,32H2,2H3,(H,35,36,37)/b26-7+,33-10+
• InChIKey: RQWMKYJMRDAXNU-PMWPYTOESA-N
• XLogP: 5.62
• TPSA: 118.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 170746710) is 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2csc3ncnc(Nc4ccc(O/C(N)=C/C=N/Cc5cc(C)ccn5)cc4F)c23)CC1.

What is the InChIKey of 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is RQWMKYJMRDAXNU-PMWPYTOESA-N. The full InChI is InChI=1S/C30H30FN7O2S/c1-3-27(39)38-12-8-20(9-13-38)23-17-41-30-28(23)29(35-18-36-30)37-25-5-4-22(15-24(25)31)40-26(32)7-10-33-16-21-14-19(2)6-11-34-21/h3-7,10-11,14-15,17-18,20H,1,8-9,12-13,16,32H2,2H3,(H,35,36,37)/b26-7+,33-10+.

What are the key properties of 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 571.68 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170746710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).