2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide

C20H20BrN7O2 — CID 126720790

IUPAC2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)C(C)Br)cccc23)n1
InChIInChI=1S/C20H20BrN7O2/c1-11(21)18(29)24-15-6-4-5-12-13(9-23-17(12)15)14-7-8-22-20(25-14)26-16-10-28(2)27-19(16)30-3/h4-11,23H,1-3H3,(H,24,29)(H,22,25,26)
InChIKeyLIXUVOBKXLXBLU-UHFFFAOYSA-N
MW470.33 g/mol
LogP3.83
Rot. Bonds6

About 2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide

2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide (PubChem CID 126720790) has the molecular formula C20H20BrN7O2 and a molecular weight of 470.33 g/mol. Its IUPAC name is 2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
PubChem CID126720790
Molecular FormulaC20H20BrN7O2
Molecular Weight470.33 g/mol
Exact Mass469.09
IUPAC Name2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)C(C)Br)cccc23)n1
InChIInChI=1S/C20H20BrN7O2/c1-11(21)18(29)24-15-6-4-5-12-13(9-23-17(12)15)14-7-8-22-20(25-14)26-16-10-28(2)27-19(16)30-3/h4-11,23H,1-3H3,(H,24,29)(H,22,25,26)
InChIKeyLIXUVOBKXLXBLU-UHFFFAOYSA-N
XLogP3.83
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
CID 126735520
(2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
CID 169079913
ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145279625
(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 167088812
(3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one
CID 147695289
tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 167088886
(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide
CID 167088819
(2R)-2-bromo-N-(3-methoxy-1-methylpyrazol-4-yl)propanamide
CID 129452314
3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-methyl-1H-indol-7-amine
CID 167088857
N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide
CID 167088880
N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 170144820
(2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide
CID 175945802

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The IUPAC name of 2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide (CID 126720790) is 2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide.
What is the SMILES notation for 2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The canonical SMILES for 2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide is COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)C(C)Br)cccc23)n1.
What is the InChIKey of 2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The InChIKey is LIXUVOBKXLXBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN7O2/c1-11(21)18(29)24-15-6-4-5-12-13(9-23-17(12)15)14-7-8-22-20(25-14)26-16-10-28(2)27-19(16)30-3/h4-11,23H,1-3H3,(H,24,29)(H,22,25,26).
What are the key properties of 2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide has a molecular weight of 470.33 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide is sourced from PubChem (CID 126720790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).