1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C27H26N4O2 — CID 90646240

About 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 90646240) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 90646240
• Molecular Formula: C27H26N4O2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.21
• IUPAC Name: 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Cn2ccc3ncnc(-c4cccc(Oc5ccccc5)c4)c32)CC1
• InChI: InChI=1S/C27H26N4O2/c1-2-25(32)30-14-11-20(12-15-30)18-31-16-13-24-27(31)26(29-19-28-24)21-7-6-10-23(17-21)33-22-8-4-3-5-9-22/h2-10,13,16-17,19-20H,1,11-12,14-15,18H2
• InChIKey: SFKBVYONXFQMBD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 90646240) is 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cn2ccc3ncnc(-c4cccc(Oc5ccccc5)c4)c32)CC1.

What is the InChIKey of 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is SFKBVYONXFQMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-2-25(32)30-14-11-20(12-15-30)18-31-16-13-24-27(31)26(29-19-28-24)21-7-6-10-23(17-21)33-22-8-4-3-5-9-22/h2-10,13,16-17,19-20H,1,11-12,14-15,18H2.

What are the key properties of 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 438.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90646240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).