N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide

C43H51F3N14O5 — CID 123270845

About N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide (PubChem CID 123270845) has the molecular formula C43H51F3N14O5 and a molecular weight of 900.97 g/mol. Its IUPAC name is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide
• PubChem CID: 123270845
• Molecular Formula: C43H51F3N14O5
• Molecular Weight: 900.97 g/mol
• Exact Mass: 900.41
• IUPAC Name: N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(N(c2ccn3nccc3n2)C2CCC2Nc2cc(Nc3ccc4nccn4n3)ncc2C(=O)NCC(F)C(C)(C)O)cc1NC1CCOCC1F
• InChI: InChI=1S/C43H51F3N14O5/c1-42(2,63)32(45)21-50-40(61)24-19-48-35(55-34-7-8-36-47-13-15-59(36)57-34)17-29(24)54-28-5-6-31(28)60(38-10-14-58-37(56-38)9-12-52-58)39-18-30(53-27-11-16-65-23-26(27)44)25(20-49-39)41(62)51-22-33(46)43(3,4)64/h7-10,12-15,17-20,26-28,31-33,63-64H,5-6,11,16,21-23H2,1-4H3,(H,49,53)(H,50,61)(H,51,62)(H2,48,54,55,57)
• InChIKey: VPIKSNUOYNKVIO-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 233.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.97
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide?

The IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide (CID 123270845) is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide?

The canonical SMILES for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(N(c2ccn3nccc3n2)C2CCC2Nc2cc(Nc3ccc4nccn4n3)ncc2C(=O)NCC(F)C(C)(C)O)cc1NC1CCOCC1F.

What is the InChIKey of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide?

The InChIKey is VPIKSNUOYNKVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F3N14O5/c1-42(2,63)32(45)21-50-40(61)24-19-48-35(55-34-7-8-36-47-13-15-59(36)57-34)17-29(24)54-28-5-6-31(28)60(38-10-14-58-37(56-38)9-12-52-58)39-18-30(53-27-11-16-65-23-26(27)44)25(20-49-39)41(62)51-22-33(46)43(3,4)64/h7-10,12-15,17-20,26-28,31-33,63-64H,5-6,11,16,21-23H2,1-4H3,(H,49,53)(H,50,61)(H,51,62)(H2,48,54,55,57).

What are the key properties of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide?

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide has a molecular weight of 900.97 g/mol, XLogP of 4.30, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(3-fluorooxan-4-yl)amino]-2-pyridinyl]-pyrazolo[1,5-a]pyrimidin-5-ylamino]cyclobutyl]amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123270845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).