2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H49F2N9O2 — CID 129134527

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129134527) has the molecular formula C32H49F2N9O2 and a molecular weight of 629.80 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129134527
• Molecular Formula: C32H49F2N9O2
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.40
• IUPAC Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H]1CN(C(=O)C2CCN(C3C(NC(=O)c4c(N)nn5cc(F)cnc45)CNC4(CCCCCCCCC4)C3F)CC2)CCN1
• InChI: InChI=1S/C32H49F2N9O2/c1-21-19-42(16-13-36-21)31(45)22-9-14-41(15-10-22)26-24(18-38-32(27(26)34)11-7-5-3-2-4-6-8-12-32)39-30(44)25-28(35)40-43-20-23(33)17-37-29(25)43/h17,20-22,24,26-27,36,38H,2-16,18-19H2,1H3,(H2,35,40)(H,39,44)/t21-,24?,26?,27?/m0/s1
• InChIKey: ZHSZSWUXFHMGBO-XMWZSFJNSA-N
• XLogP: 2.65
• TPSA: 132.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129134527) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H]1CN(C(=O)C2CCN(C3C(NC(=O)c4c(N)nn5cc(F)cnc45)CNC4(CCCCCCCCC4)C3F)CC2)CCN1.

What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZHSZSWUXFHMGBO-XMWZSFJNSA-N. The full InChI is InChI=1S/C32H49F2N9O2/c1-21-19-42(16-13-36-21)31(45)22-9-14-41(15-10-22)26-24(18-38-32(27(26)34)11-7-5-3-2-4-6-8-12-32)39-30(44)25-28(35)40-43-20-23(33)17-37-29(25)43/h17,20-22,24,26-27,36,38H,2-16,18-19H2,1H3,(H2,35,40)(H,39,44)/t21-,24?,26?,27?/m0/s1.

What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 629.80 g/mol, XLogP of 2.65, 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-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-1-azaspiro[5.9]pentadecan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129134527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).