N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide

C49H53N17O7 — CID 168972087

About N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide

N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide (PubChem CID 168972087) has the molecular formula C49H53N17O7 and a molecular weight of 992.07 g/mol. Its IUPAC name is N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 168972087
• Molecular Formula: C49H53N17O7
• Molecular Weight: 992.07 g/mol
• Exact Mass: 991.43
• IUPAC Name: N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide
• SMILES: CN1CCCC12CN(c1nc3nc(NCCO)oc3cc1C(=O)Nc1cccc(-c3cnn(COCCNc4nc5nc(N6CC(O)(C7CC7)C6)c(C(=O)Nc6cccc(-c7cnn(C)c7)n6)cc5o4)c3)n1)C2
• InChI: InChI=1S/C49H53N17O7/c1-62-15-5-12-48(62)24-64(25-48)42-32(18-36-40(58-42)60-46(72-36)50-13-16-67)44(68)57-39-9-4-7-35(55-39)30-21-53-66(23-30)28-71-17-14-51-47-61-41-37(73-47)19-33(43(59-41)65-26-49(70,27-65)31-10-11-31)45(69)56-38-8-3-6-34(54-38)29-20-52-63(2)22-29/h3-4,6-9,18-23,31,67,70H,5,10-17,24-28H2,1-2H3,(H,50,58,60)(H,51,59,61)(H,54,56,69)(H,55,57,68)
• InChIKey: PTMXWMZPDNRTHX-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 280.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.07
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide (CID 168972087) is N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide is CN1CCCC12CN(c1nc3nc(NCCO)oc3cc1C(=O)Nc1cccc(-c3cnn(COCCNc4nc5nc(N6CC(O)(C7CC7)C6)c(C(=O)Nc6cccc(-c7cnn(C)c7)n6)cc5o4)c3)n1)C2.

What is the InChIKey of N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

The InChIKey is PTMXWMZPDNRTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N17O7/c1-62-15-5-12-48(62)24-64(25-48)42-32(18-36-40(58-42)60-46(72-36)50-13-16-67)44(68)57-39-9-4-7-35(55-39)30-21-53-66(23-30)28-71-17-14-51-47-61-41-37(73-47)19-33(43(59-41)65-26-49(70,27-65)31-10-11-31)45(69)56-38-8-3-6-34(54-38)29-20-52-63(2)22-29/h3-4,6-9,18-23,31,67,70H,5,10-17,24-28H2,1-2H3,(H,50,58,60)(H,51,59,61)(H,54,56,69)(H,55,57,68).

What are the key properties of N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide has a molecular weight of 992.07 g/mol, XLogP of 4.05, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[2-[[5-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]ethoxymethyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-hydroxyethylamino)-5-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 168972087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).