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

C24H44FN9O2 — CID 140643797

About 2-amino-6-fluoro-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643797) has the molecular formula C24H44FN9O2 and a molecular weight of 509.68 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140643797
• Molecular Formula: C24H44FN9O2
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.36
• IUPAC Name: 2-amino-6-fluoro-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1NC(C(=O)N2CCN(C)CC2)CCC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
• InChI: InChI=1S/C24H44FN9O2/c1-14-16(3-4-18(29-14)24(36)33-9-7-32(2)8-10-33)17-5-6-27-12-19(17)30-23(35)20-21(26)31-34-13-15(25)11-28-22(20)34/h14-22,27-29,31H,3-13,26H2,1-2H3,(H,30,35)
• InChIKey: TYXAOPGEOFVNDT-UHFFFAOYSA-N
• XLogP: -2.40
• TPSA: 130.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643797) is 2-amino-6-fluoro-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1NC(C(=O)N2CCN(C)CC2)CCC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12.

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

The InChIKey is TYXAOPGEOFVNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44FN9O2/c1-14-16(3-4-18(29-14)24(36)33-9-7-32(2)8-10-33)17-5-6-27-12-19(17)30-23(35)20-21(26)31-34-13-15(25)11-28-22(20)34/h14-22,27-29,31H,3-13,26H2,1-2H3,(H,30,35).

What are the key properties of 2-amino-6-fluoro-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 509.68 g/mol, XLogP of -2.40, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).