1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea

C23H24N8O3 — CID 70993560

IUPAC1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(C3=C4C(N)=NC=NN4CC3c3cnco3)cc2)on1
InChIInChI=1S/C23H24N8O3/c1-23(2,3)17-8-18(34-30-17)29-22(32)28-14-6-4-13(5-7-14)19-15(16-9-25-12-33-16)10-31-20(19)21(24)26-11-27-31/h4-9,11-12,15H,10H2,1-3H3,(H2,24,26,27)(H2,28,29,32)
InChIKeyAXTPVAMLGQQXAP-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.73
Rot. Bonds4

About 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea

1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (PubChem CID 70993560) has the molecular formula C23H24N8O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
PubChem CID70993560
Molecular FormulaC23H24N8O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(C3=C4C(N)=NC=NN4CC3c3cnco3)cc2)on1
InChIInChI=1S/C23H24N8O3/c1-23(2,3)17-8-18(34-30-17)29-22(32)28-14-6-4-13(5-7-14)19-15(16-9-25-12-33-16)10-31-20(19)21(24)26-11-27-31/h4-9,11-12,15H,10H2,1-3H3,(H2,24,26,27)(H2,28,29,32)
InChIKeyAXTPVAMLGQQXAP-UHFFFAOYSA-N
XLogP3.73
TPSA147.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (CID 70993560) is 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(C3=C4C(N)=NC=NN4CC3c3cnco3)cc2)on1.
What is the InChIKey of 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The InChIKey is AXTPVAMLGQQXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3/c1-23(2,3)17-8-18(34-30-17)29-22(32)28-14-6-4-13(5-7-14)19-15(16-9-25-12-33-16)10-31-20(19)21(24)26-11-27-31/h4-9,11-12,15H,10H2,1-3H3,(H2,24,26,27)(H2,28,29,32).
What are the key properties of 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea has a molecular weight of 460.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 70993560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).