N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

C28H34N6O2 — CID 156759486

IUPACN-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(COC(C)C)cc23)ccc1C
InChIInChI=1S/C28H34N6O2/c1-7-25(35)31-24-13-21(9-8-19(24)4)26-23-12-20(17-36-18(2)3)14-29-28(23)32-27(26)22-15-30-34(16-22)11-10-33(5)6/h7-9,12-16,18H,1,10-11,17H2,2-6H3,(H,29,32)(H,31,35)
InChIKeyWDCQJHLJJKDHIF-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.01
Rot. Bonds10

About N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156759486) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
PubChem CID156759486
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC NameN-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(COC(C)C)cc23)ccc1C
InChIInChI=1S/C28H34N6O2/c1-7-25(35)31-24-13-21(9-8-19(24)4)26-23-12-20(17-36-18(2)3)14-29-28(23)32-27(26)22-15-30-34(16-22)11-10-33(5)6/h7-9,12-16,18H,1,10-11,17H2,2-6H3,(H,29,32)(H,31,35)
InChIKeyWDCQJHLJJKDHIF-UHFFFAOYSA-N
XLogP5.01
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide with MolForge

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Related Compounds

(5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)-N,N-dimethylmethanamine
CID 136118035
ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57394913
ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598791
propyl 4-(2-methyl-2H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630011
N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2-methylprop-2-enamide
CID 89630053
US10071079, Example 832
CID 132272666
N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid
CID 138491189
formic acid;3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine
CID 161733389
US11098041, Example 91
CID 121249918
N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
CID 122421634
US10071079, Example 163
CID 132272068
US10071079, Example 198
CID 132272094

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156759486) is N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(COC(C)C)cc23)ccc1C.
What is the InChIKey of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The InChIKey is WDCQJHLJJKDHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-7-25(35)31-24-13-21(9-8-19(24)4)26-23-12-20(17-36-18(2)3)14-29-28(23)32-27(26)22-15-30-34(16-22)11-10-33(5)6/h7-9,12-16,18H,1,10-11,17H2,2-6H3,(H,29,32)(H,31,35).
What are the key properties of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 486.62 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).