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1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea

C20H24N6O3 — CID 145420462

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
SMILESC[C@@H](CO)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C20H24N6O3/c1-14(13-27)21-20(28)22-16-6-4-15(5-7-16)18-23-19(25-9-11-29-12-10-25)17-3-2-8-26(17)24-18/h2-8,14,27H,9-13H2,1H3,(H2,21,22,28)/t14-/m0/s1
InChIKeyVSIPSJVIFZRXCA-AWEZNQCLSA-N
MW396.45 g/mol
LogP1.74
Rot. Bonds5

About 1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea

1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea (PubChem CID 145420462) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
PubChem CID145420462
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
SMILESC[C@@H](CO)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C20H24N6O3/c1-14(13-27)21-20(28)22-16-6-4-15(5-7-16)18-23-19(25-9-11-29-12-10-25)17-3-2-8-26(17)24-18/h2-8,14,27H,9-13H2,1H3,(H2,21,22,28)/t14-/m0/s1
InChIKeyVSIPSJVIFZRXCA-AWEZNQCLSA-N
XLogP1.74
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea (CID 145420462) is 1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea is C[C@@H](CO)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.
What is the InChIKey of 1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?
The InChIKey is VSIPSJVIFZRXCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-14(13-27)21-20(28)22-16-6-4-15(5-7-16)18-23-19(25-9-11-29-12-10-25)17-3-2-8-26(17)24-18/h2-8,14,27H,9-13H2,1H3,(H2,21,22,28)/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea has a molecular weight of 396.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea is sourced from PubChem (CID 145420462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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