4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline

C27H28N6 — CID 68999018

IUPAC4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(N)cc2)n1
InChIInChI=1S/C27H28N6/c1-4-33-17-24(26(31-33)19-8-10-21(28)11-9-19)22-12-13-29-27-23(22)15-25(30-27)20-7-5-6-18(14-20)16-32(2)3/h5-15,17H,4,16,28H2,1-3H3,(H,29,30)
InChIKeyISRYHQVOEGWRIY-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.42
Rot. Bonds6

About 4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline

4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline (PubChem CID 68999018) has the molecular formula C27H28N6 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline.

Molecular Properties

Compound Name4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline
PubChem CID68999018
Molecular FormulaC27H28N6
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(N)cc2)n1
InChIInChI=1S/C27H28N6/c1-4-33-17-24(26(31-33)19-8-10-21(28)11-9-19)22-12-13-29-27-23(22)15-25(30-27)20-7-5-6-18(14-20)16-32(2)3/h5-15,17H,4,16,28H2,1-3H3,(H,29,30)
InChIKeyISRYHQVOEGWRIY-UHFFFAOYSA-N
XLogP5.42
TPSA75.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 5078
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CID 46911863
Vactosertib
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Gsk-1070916
CID 46885626
Ag-24322
CID 135413565
PP121
CID 24905142
Afimetoran
CID 132271862
Deuruxolitinib
CID 72704611
PF-04254644
CID 24871823
Unc569
CID 53355503
Urmc-099
CID 54764565

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline?
The IUPAC name of 4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline (CID 68999018) is 4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline.
What is the SMILES notation for 4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline?
The canonical SMILES for 4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline is CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline?
The InChIKey is ISRYHQVOEGWRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6/c1-4-33-17-24(26(31-33)19-8-10-21(28)11-9-19)22-12-13-29-27-23(22)15-25(30-27)20-7-5-6-18(14-20)16-32(2)3/h5-15,17H,4,16,28H2,1-3H3,(H,29,30).
What are the key properties of 4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline?
4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline has a molecular weight of 436.56 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]aniline is sourced from PubChem (CID 68999018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).