1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one

C23H29N5O2 — CID 169213258

About 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one

1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one (PubChem CID 169213258) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
• PubChem CID: 169213258
• Molecular Formula: C23H29N5O2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.23
• IUPAC Name: 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC2(CC=C(c3c(C4COC4)c4c(N)ncnc4n3C)CC2)CC1
• InChI: InChI=1S/C23H29N5O2/c1-3-17(29)28-10-8-23(9-11-28)6-4-15(5-7-23)20-18(16-12-30-13-16)19-21(24)25-14-26-22(19)27(20)2/h3-4,14,16H,1,5-13H2,2H3,(H2,24,25,26)
• InChIKey: AFKQFAAYNNAGDG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
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-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one?

The IUPAC name of 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one (CID 169213258) is 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one?

The canonical SMILES for 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CC=C(c3c(C4COC4)c4c(N)ncnc4n3C)CC2)CC1.

What is the InChIKey of 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one?

The InChIKey is AFKQFAAYNNAGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-3-17(29)28-10-8-23(9-11-28)6-4-15(5-7-23)20-18(16-12-30-13-16)19-21(24)25-14-26-22(19)27(20)2/h3-4,14,16H,1,5-13H2,2H3,(H2,24,25,26).

What are the key properties of 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one?

1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one has a molecular weight of 407.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one is sourced from PubChem (CID 169213258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).