(7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H42N6O5 — CID 175215695

About (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175215695) has the molecular formula C36H42N6O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175215695
• Molecular Formula: C36H42N6O5
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.32
• IUPAC Name: (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: NCCOCCOCC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccccc4-c4ccc(Oc5ccccc5)cc4)nn32)CC1
• InChI: InChI=1S/C36H42N6O5/c37-17-21-45-22-23-46-24-32(43)41-19-15-26(16-20-41)31-14-18-39-36-33(35(38)44)34(40-42(31)36)30-9-5-4-8-29(30)25-10-12-28(13-11-25)47-27-6-2-1-3-7-27/h1-13,26,31,39H,14-24,37H2,(H2,38,44)/t31-/m0/s1
• InChIKey: WCKIVCWWYSWBKX-HKBQPEDESA-N
• XLogP: 4.70
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175215695) is (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NCCOCCOCC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccccc4-c4ccc(Oc5ccccc5)cc4)nn32)CC1.

What is the InChIKey of (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WCKIVCWWYSWBKX-HKBQPEDESA-N. The full InChI is InChI=1S/C36H42N6O5/c37-17-21-45-22-23-46-24-32(43)41-19-15-26(16-20-41)31-14-18-39-36-33(35(38)44)34(40-42(31)36)30-9-5-4-8-29(30)25-10-12-28(13-11-25)47-27-6-2-1-3-7-27/h1-13,26,31,39H,14-24,37H2,(H2,38,44)/t31-/m0/s1.

What are the key properties of (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 638.77 g/mol, XLogP of 4.70, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-[2-(4-phenoxyphenyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175215695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).