1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C32H32ClFN8O3 — CID 164869986

About 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164869986) has the molecular formula C32H32ClFN8O3 and a molecular weight of 631.11 g/mol. Its IUPAC name is 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164869986
• Molecular Formula: C32H32ClFN8O3
• Molecular Weight: 631.11 g/mol
• Exact Mass: 630.23
• IUPAC Name: 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(O/C(N)=C/C=N/c5cc(F)c(C)cn5)c(Cl)c4)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H32ClFN8O3/c1-4-31(43)42-11-8-20(9-12-42)40-26-14-22-25(16-28(26)44-3)38-18-39-32(22)41-21-5-6-27(23(33)13-21)45-29(35)7-10-36-30-15-24(34)19(2)17-37-30/h4-7,10,13-18,20,40H,1,8-9,11-12,35H2,2-3H3,(H,38,39,41)/b29-7+,36-10+
• InChIKey: MUPQLIKGJVEZGS-UNYVMCIESA-N
• XLogP: 6.05
• TPSA: 139.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.11
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164869986) is 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(O/C(N)=C/C=N/c5cc(F)c(C)cn5)c(Cl)c4)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is MUPQLIKGJVEZGS-UNYVMCIESA-N. The full InChI is InChI=1S/C32H32ClFN8O3/c1-4-31(43)42-11-8-20(9-12-42)40-26-14-22-25(16-28(26)44-3)38-18-39-32(22)41-21-5-6-27(23(33)13-21)45-29(35)7-10-36-30-15-24(34)19(2)17-37-30/h4-7,10,13-18,20,40H,1,8-9,11-12,35H2,2-3H3,(H,38,39,41)/b29-7+,36-10+.

What are the key properties of 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 631.11 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[(E)-1-amino-3-[(4-fluoro-5-methyl-2-pyridinyl)imino]prop-1-enoxy]-3-chloroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164869986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).