3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol

C20H21FN8O — CID 143515513

IUPAC3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
SMILESNc1ccc(Nc2ncc(F)c(N(CCCO)c3cccc4[nH]ncc34)n2)cc1N
InChIInChI=1S/C20H21FN8O/c21-14-11-24-20(26-12-5-6-15(22)16(23)9-12)27-19(14)29(7-2-8-30)18-4-1-3-17-13(18)10-25-28-17/h1,3-6,9-11,30H,2,7-8,22-23H2,(H,25,28)(H,24,26,27)
InChIKeyFYMYGPFHGQGKAO-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.92
Rot. Bonds7

About 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol

3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol (PubChem CID 143515513) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
PubChem CID143515513
Molecular FormulaC20H21FN8O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
SMILESNc1ccc(Nc2ncc(F)c(N(CCCO)c3cccc4[nH]ncc34)n2)cc1N
InChIInChI=1S/C20H21FN8O/c21-14-11-24-20(26-12-5-6-15(22)16(23)9-12)27-19(14)29(7-2-8-30)18-4-1-3-17-13(18)10-25-28-17/h1,3-6,9-11,30H,2,7-8,22-23H2,(H,25,28)(H,24,26,27)
InChIKeyFYMYGPFHGQGKAO-UHFFFAOYSA-N
XLogP2.92
TPSA142.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol (CID 143515513) is 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol is Nc1ccc(Nc2ncc(F)c(N(CCCO)c3cccc4[nH]ncc34)n2)cc1N.
What is the InChIKey of 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The InChIKey is FYMYGPFHGQGKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O/c21-14-11-24-20(26-12-5-6-15(22)16(23)9-12)27-19(14)29(7-2-8-30)18-4-1-3-17-13(18)10-25-28-17/h1,3-6,9-11,30H,2,7-8,22-23H2,(H,25,28)(H,24,26,27).
What are the key properties of 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol has a molecular weight of 408.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol is sourced from PubChem (CID 143515513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).