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

C22H27N7O3 — CID 70993574

IUPAC1-[4-[4-amino-6-(1-hydroxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
SMILESCC(O)C1CN2N=CN=C(N)C2=C1c1ccc(NC(=O)Nc2cc(C(C)(C)C)no2)cc1
InChIInChI=1S/C22H27N7O3/c1-12(30)15-10-29-19(20(23)24-11-25-29)18(15)13-5-7-14(8-6-13)26-21(31)27-17-9-16(28-32-17)22(2,3)4/h5-9,11-12,15,30H,10H2,1-4H3,(H2,23,24,25)(H2,26,27,31)
InChIKeyZMWUNKBLWPIZEX-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.95
Rot. Bonds4

About 1-[4-[4-amino-6-(1-hydroxyethyl)-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-hydroxyethyl)-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 70993574) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(1-hydroxyethyl)-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-hydroxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
PubChem CID70993574
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name1-[4-[4-amino-6-(1-hydroxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
SMILESCC(O)C1CN2N=CN=C(N)C2=C1c1ccc(NC(=O)Nc2cc(C(C)(C)C)no2)cc1
InChIInChI=1S/C22H27N7O3/c1-12(30)15-10-29-19(20(23)24-11-25-29)18(15)13-5-7-14(8-6-13)26-21(31)27-17-9-16(28-32-17)22(2,3)4/h5-9,11-12,15,30H,10H2,1-4H3,(H2,23,24,25)(H2,26,27,31)
InChIKeyZMWUNKBLWPIZEX-UHFFFAOYSA-N
XLogP2.95
TPSA141.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-6-(1-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (CID 70993574) is 1-[4-[4-amino-6-(1-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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(O)C1CN2N=CN=C(N)C2=C1c1ccc(NC(=O)Nc2cc(C(C)(C)C)no2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-(1-hydroxyethyl)-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 ZMWUNKBLWPIZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-12(30)15-10-29-19(20(23)24-11-25-29)18(15)13-5-7-14(8-6-13)26-21(31)27-17-9-16(28-32-17)22(2,3)4/h5-9,11-12,15,30H,10H2,1-4H3,(H2,23,24,25)(H2,26,27,31).
What are the key properties of 1-[4-[4-amino-6-(1-hydroxyethyl)-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-hydroxyethyl)-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 437.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(1-hydroxyethyl)-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 70993574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).