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Belumosudil

C26H24N6O2 — CID 11950170

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

IUPAC2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIInChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
InChIKeyGKHIVNAUVKXIIY-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.82
Rot. Bonds7

About Belumosudil

Belumosudil (PubChem CID 11950170) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameBelumosudil
PubChem CID11950170
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIInChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
InChIKeyGKHIVNAUVKXIIY-UHFFFAOYSA-N
XLogP4.82
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-prop-2-ynylacetamide
CID 11950700
N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 59362002
2-[3-[4-(1H-indazol-5-ylamino)-6-methylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 118334773
[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate
CID 59361940
2-[3-[4-(1H-indazol-5-ylamino)imidazo[5,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 155227874
2-[3-[7-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 155227876
2-[3-[4-(diethylamino)-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 167297965
2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 90095162
ethane;N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 90856959
2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 175725266
2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 151368304
2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 59361917

Frequently Asked Questions

What is the IUPAC name of Belumosudil?
The IUPAC name of Belumosudil (CID 11950170) is 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for Belumosudil?
The canonical SMILES for Belumosudil is CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.
What is the InChIKey of Belumosudil?
The InChIKey is GKHIVNAUVKXIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31).
What are the key properties of Belumosudil?
Belumosudil has a molecular weight of 452.52 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Belumosudil is sourced from PubChem (CID 11950170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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