1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea

C24H28N6O3 — CID 24998583

IUPAC1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCC1(C)CNc2cc(NC(=O)Nc3ccc(Oc4ccnc(NCCCO)n4)cc3)ccc21
InChIInChI=1S/C24H28N6O3/c1-24(2)15-27-20-14-17(6-9-19(20)24)29-23(32)28-16-4-7-18(8-5-16)33-21-10-12-26-22(30-21)25-11-3-13-31/h4-10,12,14,27,31H,3,11,13,15H2,1-2H3,(H,25,26,30)(H2,28,29,32)
InChIKeySLZWAIUXXUJARF-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.41
Rot. Bonds8

About 1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea

1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 24998583) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID24998583
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCC1(C)CNc2cc(NC(=O)Nc3ccc(Oc4ccnc(NCCCO)n4)cc3)ccc21
InChIInChI=1S/C24H28N6O3/c1-24(2)15-27-20-14-17(6-9-19(20)24)29-23(32)28-16-4-7-18(8-5-16)33-21-10-12-26-22(30-21)25-11-3-13-31/h4-10,12,14,27,31H,3,11,13,15H2,1-2H3,(H,25,26,30)(H2,28,29,32)
InChIKeySLZWAIUXXUJARF-UHFFFAOYSA-N
XLogP4.41
TPSA120.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 25002092
3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol
CID 67524085
3-[[4-[4-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]pyrimidin-2-yl]amino]propan-1-ol
CID 173078545
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 11260063
N-(4-bromophenyl)-2-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]acetamide
CID 56557114
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea
CID 24997950
1-(1-methylcyclobutyl)-3-[4-(2-methylpyrimidin-4-yl)oxyphenyl]urea
CID 75432482
3-[2-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]ethyl]-5,5-dimethylpyrrolidin-2-one
CID 166271587
1-(4-methoxyphenyl)-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 58930976
4-(4-methylphenoxy)-N-propylpyrimidin-2-amine
CID 80862544
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
CID 22936793
[4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite
CID 143053915

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 24998583) is 1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea is CC1(C)CNc2cc(NC(=O)Nc3ccc(Oc4ccnc(NCCCO)n4)cc3)ccc21.
What is the InChIKey of 1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is SLZWAIUXXUJARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-24(2)15-27-20-14-17(6-9-19(20)24)29-23(32)28-16-4-7-18(8-5-16)33-21-10-12-26-22(30-21)25-11-3-13-31/h4-10,12,14,27,31H,3,11,13,15H2,1-2H3,(H,25,26,30)(H2,28,29,32).
What are the key properties of 1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 448.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 24998583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).