2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H27F2N9O3S — CID 90199342

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199342) has the molecular formula C22H27F2N9O3S and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 90199342
• Molecular Formula: C22H27F2N9O3S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.19
• IUPAC Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(S(=O)(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1
• InChI: InChI=1S/C22H27F2N9O3S/c1-30-6-8-32(9-7-30)37(35,36)15-2-4-31(5-3-15)19-16(24)11-26-12-17(19)28-22(34)18-20(25)29-33-13-14(23)10-27-21(18)33/h10-13,15H,2-9H2,1H3,(H2,25,29)(H,28,34)
• InChIKey: AKXZAZINLLVSML-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 142.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199342) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(S(=O)(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1.

What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AKXZAZINLLVSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N9O3S/c1-30-6-8-32(9-7-30)37(35,36)15-2-4-31(5-3-15)19-16(24)11-26-12-17(19)28-22(34)18-20(25)29-33-13-14(23)10-27-21(18)33/h10-13,15H,2-9H2,1H3,(H2,25,29)(H,28,34).

What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 535.58 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).