[4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C26H25N5O2 — CID 67203834

IUPAC[4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(-n3ccc4ccc(-c5cccc(N)c5)cc43)ncnc21
InChIInChI=1S/C26H25N5O2/c1-26(2,3)25(32)33-16-30-11-10-21-23(30)28-15-29-24(21)31-12-9-17-7-8-19(14-22(17)31)18-5-4-6-20(27)13-18/h4-15H,16,27H2,1-3H3
InChIKeyLDVVVUWOMNBMJY-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.17
Rot. Bonds4

About [4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

[4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 67203834) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID67203834
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name[4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(-n3ccc4ccc(-c5cccc(N)c5)cc43)ncnc21
InChIInChI=1S/C26H25N5O2/c1-26(2,3)25(32)33-16-30-11-10-21-23(30)28-15-29-24(21)31-12-9-17-7-8-19(14-22(17)31)18-5-4-6-20(27)13-18/h4-15H,16,27H2,1-3H3
InChIKeyLDVVVUWOMNBMJY-UHFFFAOYSA-N
XLogP5.17
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine
CID 6914626
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57519740
7-[(4-Methylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44383301
N4-(9-ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-ylpropyl)-pyrimidine-2,4-diamine
CID 51031035
N-({trans-4-[8-Amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl}methyl)acetamide
CID 16678352
7-(4-Isopropyl-benzyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44305776
N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)-7-methylpurin-6-amine
CID 46884743
6-N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-N-(2-pyridin-4-ylethyl)purine-2,6-diamine
CID 46884839
9-[(1R)-1-phenylethyl]-2-pyridin-4-ylpyrimido[4,5-b]indol-4-amine
CID 10406540
9-[(1R)-1-phenylethyl]-2-pyridin-3-ylpyrimido[4,5-b]indol-4-amine
CID 10713887
9-Phenyl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-1,3,9-triaza-fluoren-4-ylamine
CID 10759656
N3-Ethyl-7-(4-isopropylbenzyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44305897

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 67203834) is [4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1ccc2c(-n3ccc4ccc(-c5cccc(N)c5)cc43)ncnc21.
What is the InChIKey of [4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is LDVVVUWOMNBMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-26(2,3)25(32)33-16-30-11-10-21-23(30)28-15-29-24(21)31-12-9-17-7-8-19(14-22(17)31)18-5-4-6-20(27)13-18/h4-15H,16,27H2,1-3H3.
What are the key properties of [4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 439.52 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67203834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).