7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C28H29N5O5 — CID 167400737

About 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 167400737) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 167400737
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(N5CCC6(CC5)OCCO6)cc4)nn23)cc1OC
• InChI: InChI=1S/C28H29N5O5/c1-35-24-8-3-19(17-25(24)36-2)23-9-12-29-26-18-22(31-33(23)26)27(34)30-20-4-6-21(7-5-20)32-13-10-28(11-14-32)37-15-16-38-28/h3-9,12,17-18H,10-11,13-16H2,1-2H3,(H,30,34)
• InChIKey: VOGYUNUTZUHOSC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 99.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 167400737) is 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(N5CCC6(CC5)OCCO6)cc4)nn23)cc1OC.

What is the InChIKey of 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is VOGYUNUTZUHOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-35-24-8-3-19(17-25(24)36-2)23-9-12-29-26-18-22(31-33(23)26)27(34)30-20-4-6-21(7-5-20)32-13-10-28(11-14-32)37-15-16-38-28/h3-9,12,17-18H,10-11,13-16H2,1-2H3,(H,30,34).

What are the key properties of 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 167400737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).