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

C18H35FN8O — CID 134577891

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

2-amino-6-fluoro-N-[1-methyl-4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134577891) has the molecular formula C18H35FN8O and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[1-methyl-4-(3-methylpiperazin-2-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-[1-methyl-4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 134577891
• Molecular Formula: C18H35FN8O
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.29
• IUPAC Name: 2-amino-6-fluoro-N-[1-methyl-4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1NCCNC1C1CCN(C)CC1NC(=O)C1C(N)NN2CC(F)CNC12
• InChI: InChI=1S/C18H35FN8O/c1-10-15(22-5-4-21-10)12-3-6-26(2)9-13(12)24-18(28)14-16(20)25-27-8-11(19)7-23-17(14)27/h10-17,21-23,25H,3-9,20H2,1-2H3,(H,24,28)
• InChIKey: LSVBTBUTXODSJT-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 109.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[1-methyl-4-(3-methylpiperazin-2-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-[1-methyl-4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134577891) is 2-amino-6-fluoro-N-[1-methyl-4-(3-methylpiperazin-2-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-[1-methyl-4-(3-methylpiperazin-2-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-[1-methyl-4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1NCCNC1C1CCN(C)CC1NC(=O)C1C(N)NN2CC(F)CNC12.

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

The InChIKey is LSVBTBUTXODSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FN8O/c1-10-15(22-5-4-21-10)12-3-6-26(2)9-13(12)24-18(28)14-16(20)25-27-8-11(19)7-23-17(14)27/h10-17,21-23,25H,3-9,20H2,1-2H3,(H,24,28).

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

2-amino-6-fluoro-N-[1-methyl-4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 398.53 g/mol, XLogP of -2.64, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-N-[1-methyl-4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134577891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).