2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H36FN9O — CID 129134490

About 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129134490) has the molecular formula C18H36FN9O and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129134490
• Molecular Formula: C18H36FN9O
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.30
• IUPAC Name: 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNCCC1CNN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)C1
• InChI: InChI=1S/C18H36FN9O/c1-21-4-2-11-6-24-27(9-11)14-3-5-22-8-13(14)25-18(29)15-16(20)26-28-10-12(19)7-23-17(15)28/h11-17,21-24,26H,2-10,20H2,1H3,(H,25,29)
• InChIKey: JKILHZSZXLQHGA-UHFFFAOYSA-N
• XLogP: -3.13
• TPSA: 121.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129134490) is 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CNCCC1CNN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)C1.

What is the InChIKey of 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JKILHZSZXLQHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36FN9O/c1-21-4-2-11-6-24-27(9-11)14-3-5-22-8-13(14)25-18(29)15-16(20)26-28-10-12(19)7-23-17(15)28/h11-17,21-24,26H,2-10,20H2,1H3,(H,25,29).

What are the key properties of 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 413.55 g/mol, XLogP of -3.13, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-N-[4-[4-[2-(methylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129134490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).