1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one

C32H29N7O3 — CID 163376307

About 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 163376307) has the molecular formula C32H29N7O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163376307
• Molecular Formula: C32H29N7O3
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.23
• IUPAC Name: 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(C#Cc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C(C)c2ncon2)CC1
• InChI: InChI=1S/C32H29N7O3/c1-3-27(40)38-17-15-22(16-18-38)9-14-26-28(23-10-12-25(13-11-23)42-24-7-5-4-6-8-24)29-30(33)34-19-35-32(29)39(26)21(2)31-36-20-41-37-31/h3-8,10-13,19-22H,1,15-18H2,2H3,(H2,33,34,35)
• InChIKey: NXPIYSBJLGUYTD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 125.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one (CID 163376307) is 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C#Cc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C(C)c2ncon2)CC1.

What is the InChIKey of 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NXPIYSBJLGUYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3/c1-3-27(40)38-17-15-22(16-18-38)9-14-26-28(23-10-12-25(13-11-23)42-24-7-5-4-6-8-24)29-30(33)34-19-35-32(29)39(26)21(2)31-36-20-41-37-31/h3-8,10-13,19-22H,1,15-18H2,2H3,(H2,33,34,35).

What are the key properties of 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 559.63 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163376307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).