1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C32H33FN8O4 — CID 164870064

About 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164870064) has the molecular formula C32H33FN8O4 and a molecular weight of 612.67 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164870064
• Molecular Formula: C32H33FN8O4
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.26
• IUPAC Name: 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6C[C@H]7C[C@@H]6CO7)n5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H33FN8O4/c1-3-30(42)40-10-7-19(8-11-40)37-27-14-23-26(15-28(27)43-2)35-18-36-31(23)38-25-5-4-21(13-24(25)33)45-29-6-9-34-32(39-29)41-16-22-12-20(41)17-44-22/h3-6,9,13-15,18-20,22,37H,1,7-8,10-12,16-17H2,2H3,(H,35,36,38)/t20-,22-/m1/s1
• InChIKey: BHANDOUYHGBFJR-IFMALSPDSA-N
• XLogP: 4.67
• TPSA: 126.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164870064) is 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6C[C@H]7C[C@@H]6CO7)n5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is BHANDOUYHGBFJR-IFMALSPDSA-N. The full InChI is InChI=1S/C32H33FN8O4/c1-3-30(42)40-10-7-19(8-11-40)37-27-14-23-26(15-28(27)43-2)35-18-36-31(23)38-25-5-4-21(13-24(25)33)45-29-6-9-34-32(39-29)41-16-22-12-20(41)17-44-22/h3-6,9,13-15,18-20,22,37H,1,7-8,10-12,16-17H2,2H3,(H,35,36,38)/t20-,22-/m1/s1.

What are the key properties of 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 612.67 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-fluoro-4-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164870064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).