[4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone

C41H34N14O4 — CID 91429041

IUPAC[4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2nc3c(-c4cnc(Nc5ccc(-c6ccncc6)c6nc(Nc7ccc(C(=O)N8CC(O)C8)cc7)nn56)nc4)cccn3n2)cc1)N1CC(O)C1
InChIInChI=1S/C41H34N14O4/c56-30-20-52(21-30)37(58)25-3-7-28(8-4-25)45-40-48-35-32(2-1-17-54(35)50-40)27-18-43-39(44-19-27)47-34-12-11-33(24-13-15-42-16-14-24)36-49-41(51-55(34)36)46-29-9-5-26(6-10-29)38(59)53-22-31(57)23-53/h1-19,30-31,56-57H,20-23H2,(H,45,50)(H,46,51)(H,43,44,47)
InChIKeyUVUWGGFQKRUSDY-UHFFFAOYSA-N
MW786.82 g/mol
LogP4.16
Rot. Bonds10

About [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone

[4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 91429041) has the molecular formula C41H34N14O4 and a molecular weight of 786.82 g/mol. Its IUPAC name is [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID91429041
Molecular FormulaC41H34N14O4
Molecular Weight786.82 g/mol
Exact Mass786.29
IUPAC Name[4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2nc3c(-c4cnc(Nc5ccc(-c6ccncc6)c6nc(Nc7ccc(C(=O)N8CC(O)C8)cc7)nn56)nc4)cccn3n2)cc1)N1CC(O)C1
InChIInChI=1S/C41H34N14O4/c56-30-20-52(21-30)37(58)25-3-7-28(8-4-25)45-40-48-35-32(2-1-17-54(35)50-40)27-18-43-39(44-19-27)47-34-12-11-33(24-13-15-42-16-14-24)36-49-41(51-55(34)36)46-29-9-5-26(6-10-29)38(59)53-22-31(57)23-53/h1-19,30-31,56-57H,20-23H2,(H,45,50)(H,46,51)(H,43,44,47)
InChIKeyUVUWGGFQKRUSDY-UHFFFAOYSA-N
XLogP4.16
TPSA216.22 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.82
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (CID 91429041) is [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is O=C(c1ccc(Nc2nc3c(-c4cnc(Nc5ccc(-c6ccncc6)c6nc(Nc7ccc(C(=O)N8CC(O)C8)cc7)nn56)nc4)cccn3n2)cc1)N1CC(O)C1.
What is the InChIKey of [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is UVUWGGFQKRUSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N14O4/c56-30-20-52(21-30)37(58)25-3-7-28(8-4-25)45-40-48-35-32(2-1-17-54(35)50-40)27-18-43-39(44-19-27)47-34-12-11-33(24-13-15-42-16-14-24)36-49-41(51-55(34)36)46-29-9-5-26(6-10-29)38(59)53-22-31(57)23-53/h1-19,30-31,56-57H,20-23H2,(H,45,50)(H,46,51)(H,43,44,47).
What are the key properties of [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
[4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 786.82 g/mol, XLogP of 4.16, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[2-[[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 91429041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).