2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H53F2N9O2 — CID 156549760

About 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156549760) has the molecular formula C33H53F2N9O2 and a molecular weight of 645.84 g/mol. Its IUPAC name is 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 156549760
• Molecular Formula: C33H53F2N9O2
• Molecular Weight: 645.84 g/mol
• Exact Mass: 645.43
• IUPAC Name: 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C)CCNC(=O)C1CCN(C2C(F)CNC3(CCCCCCCCCCC3)C2NC(=O)c2c(N)nn3cc(F)cnc23)CC1
• InChI: InChI=1S/C33H53F2N9O2/c1-42(2)19-16-37-31(45)23-12-17-43(18-13-23)27-25(35)21-39-33(14-10-8-6-4-3-5-7-9-11-15-33)28(27)40-32(46)26-29(36)41-44-22-24(34)20-38-30(26)44/h20,22-23,25,27-28,39H,3-19,21H2,1-2H3,(H2,36,41)(H,37,45)(H,40,46)
• InChIKey: YCKWTBXWFYGMHP-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 132.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.84
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156549760) is 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)CCNC(=O)C1CCN(C2C(F)CNC3(CCCCCCCCCCC3)C2NC(=O)c2c(N)nn3cc(F)cnc23)CC1.

What is the InChIKey of 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is YCKWTBXWFYGMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53F2N9O2/c1-42(2)19-16-37-31(45)23-12-17-43(18-13-23)27-25(35)21-39-33(14-10-8-6-4-3-5-7-9-11-15-33)28(27)40-32(46)26-29(36)41-44-22-24(34)20-38-30(26)44/h20,22-23,25,27-28,39H,3-19,21H2,1-2H3,(H2,36,41)(H,37,45)(H,40,46).

What are the key properties of 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 645.84 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-3-fluoro-1-azaspiro[5.11]heptadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156549760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).