1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one

C27H31FN6O2 — CID 172623534

About 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172623534) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172623534
• Molecular Formula: C27H31FN6O2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.25
• IUPAC Name: 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(F)(CNc2ccc(-c3cc4c(N5C6CCC5COC6)ncnc4[nH]3)cc2)CC1
• InChI: InChI=1S/C27H31FN6O2/c1-2-24(35)33-11-9-27(28,10-12-33)16-29-19-5-3-18(4-6-19)23-13-22-25(32-23)30-17-31-26(22)34-20-7-8-21(34)15-36-14-20/h2-6,13,17,20-21,29H,1,7-12,14-16H2,(H,30,31,32)
• InChIKey: XSXFZYWCICCPBU-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 172623534) is 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(F)(CNc2ccc(-c3cc4c(N5C6CCC5COC6)ncnc4[nH]3)cc2)CC1.

What is the InChIKey of 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is XSXFZYWCICCPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-2-24(35)33-11-9-27(28,10-12-33)16-29-19-5-3-18(4-6-19)23-13-22-25(32-23)30-17-31-26(22)34-20-7-8-21(34)15-36-14-20/h2-6,13,17,20-21,29H,1,7-12,14-16H2,(H,30,31,32).

What are the key properties of 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 490.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-4-[[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172623534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).