5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide

C25H24N6O2 — CID 146610155

About 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide

5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide (PubChem CID 146610155) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide
• PubChem CID: 146610155
• Molecular Formula: C25H24N6O2
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.20
• IUPAC Name: 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1ncc(-c2c[nH]c3ncc(N4CC5(COC5)C4)cc23)cn1)c1ccccc1
• InChI: InChI=1S/C25H24N6O2/c1-16(17-5-3-2-4-6-17)30-24(32)23-26-8-18(9-27-23)21-11-29-22-20(21)7-19(10-28-22)31-12-25(13-31)14-33-15-25/h2-11,16H,12-15H2,1H3,(H,28,29)(H,30,32)/t16-/m0/s1
• InChIKey: VQNCRPDSXXTDPL-INIZCTEOSA-N
• XLogP: 3.35
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide?

The IUPAC name of 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide (CID 146610155) is 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide?

The canonical SMILES for 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide is C[C@H](NC(=O)c1ncc(-c2c[nH]c3ncc(N4CC5(COC5)C4)cc23)cn1)c1ccccc1.

What is the InChIKey of 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide?

The InChIKey is VQNCRPDSXXTDPL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-16(17-5-3-2-4-6-17)30-24(32)23-26-8-18(9-27-23)21-11-29-22-20(21)7-19(10-28-22)31-12-25(13-31)14-33-15-25/h2-11,16H,12-15H2,1H3,(H,28,29)(H,30,32)/t16-/m0/s1.

What are the key properties of 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide?

5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 146610155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).