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

C23H36FN9O2 — CID 130280104

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

2-amino-6-fluoro-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 130280104) has the molecular formula C23H36FN9O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-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-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 130280104
• Molecular Formula: C23H36FN9O2
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.30
• IUPAC Name: 2-amino-6-fluoro-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(C(=O)C2CCN(c3ccncc3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1
• InChI: InChI=1S/C23H36FN9O2/c1-30-8-10-32(11-9-30)23(35)15-3-6-31(7-4-15)18-2-5-26-13-17(18)28-22(34)19-20(25)29-33-14-16(24)12-27-21(19)33/h2,5,13,15-16,19-21,27,29H,3-4,6-12,14,25H2,1H3,(H,28,34)
• InChIKey: SLSRTBFKUGFFAL-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 122.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-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-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 130280104) is 2-amino-6-fluoro-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-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-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-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-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C(=O)C2CCN(c3ccncc3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1.

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

The InChIKey is SLSRTBFKUGFFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN9O2/c1-30-8-10-32(11-9-30)23(35)15-3-6-31(7-4-15)18-2-5-26-13-17(18)28-22(34)19-20(25)29-33-14-16(24)12-27-21(19)33/h2,5,13,15-16,19-21,27,29H,3-4,6-12,14,25H2,1H3,(H,28,34).

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

2-amino-6-fluoro-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 489.60 g/mol, XLogP of -1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-N-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 130280104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).