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

C21H37F2N9O3 — CID 140644146

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-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-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140644146) has the molecular formula C21H37F2N9O3 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-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-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140644146
• Molecular Formula: C21H37F2N9O3
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.30
• IUPAC Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: NC1NN2CC(F)CNC2C1C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CNCCO2)CC1
• InChI: InChI=1S/C21H37F2N9O3/c22-12-7-27-19-16(18(24)29-32(19)11-12)20(33)28-14-9-26-8-13(23)17(14)30-2-4-31(5-3-30)21(34)15-10-25-1-6-35-15/h12-19,25-27,29H,1-11,24H2,(H,28,33)
• InChIKey: UWOLIBWIUBVTFQ-UHFFFAOYSA-N
• XLogP: -4.10
• TPSA: 139.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-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-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140644146) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-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-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-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-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(F)CNC2C1C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CNCCO2)CC1.

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

The InChIKey is UWOLIBWIUBVTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F2N9O3/c22-12-7-27-19-16(18(24)29-32(19)11-12)20(33)28-14-9-26-8-13(23)17(14)30-2-4-31(5-3-30)21(34)15-10-25-1-6-35-15/h12-19,25-27,29H,1-11,24H2,(H,28,33).

What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-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-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-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 501.58 g/mol, XLogP of -4.10, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-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 140644146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).