7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide

C28H32N6O4 — CID 170609531

About 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide

7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide (PubChem CID 170609531) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

• Compound Name: 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide
• PubChem CID: 170609531
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide
• SMILES: C=CC(=O)N1CC2(CCC(O)(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)CC2)C1
• InChI: InChI=1S/C28H32N6O4/c1-2-23(35)34-16-27(17-34)7-9-28(37,10-8-27)26(36)31-20-5-3-19(4-6-20)22-15-21-24(32-22)29-18-30-25(21)33-11-13-38-14-12-33/h2-6,15,18,37H,1,7-14,16-17H2,(H,31,36)(H,29,30,32)
• InChIKey: YAFKKUCWUFSEHU-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide?

The IUPAC name of 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide (CID 170609531) is 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide.

What is the SMILES notation for 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide?

The canonical SMILES for 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide is C=CC(=O)N1CC2(CCC(O)(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)CC2)C1.

What is the InChIKey of 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide?

The InChIKey is YAFKKUCWUFSEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-2-23(35)34-16-27(17-34)7-9-28(37,10-8-27)26(36)31-20-5-3-19(4-6-20)22-15-21-24(32-22)29-18-30-25(21)33-11-13-38-14-12-33/h2-6,15,18,37H,1,7-14,16-17H2,(H,31,36)(H,29,30,32).

What are the key properties of 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide?

7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 170609531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).