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

C29H32N8O2 — CID 156759553

IUPACN-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-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(COc4cnn(C)c4)cc23)ccc1C
InChIInChI=1S/C29H32N8O2/c1-6-26(38)33-25-12-21(8-7-19(25)2)27-24-11-20(18-39-23-15-31-36(5)17-23)13-30-29(24)34-28(27)22-14-32-37(16-22)10-9-35(3)4/h6-8,11-17H,1,9-10,18H2,2-5H3,(H,30,34)(H,33,38)
InChIKeyKMJXUZGUPURHMH-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.40
Rot. Bonds10

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

N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156759553) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-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-[(1-methylpyrazol-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
PubChem CID156759553
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC NameN-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-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(COc4cnn(C)c4)cc23)ccc1C
InChIInChI=1S/C29H32N8O2/c1-6-26(38)33-25-12-21(8-7-19(25)2)27-24-11-20(18-39-23-15-31-36(5)17-23)13-30-29(24)34-28(27)22-14-32-37(16-22)10-9-35(3)4/h6-8,11-17H,1,9-10,18H2,2-5H3,(H,30,34)(H,33,38)
InChIKeyKMJXUZGUPURHMH-UHFFFAOYSA-N
XLogP4.40
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(1-methylpyrazol-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide with MolForge

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Related Compounds

US10954241, Example 108
CID 137254526
US20240025884, Example 100
CID 170672755
US20240025884, Example 89
CID 170672802
US20240025884, Example 75
CID 170672864
US20240025884, Example 88
CID 170672947
US20240025884, Example 13
CID 170672993
N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
CID 156759572
N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
CID 156759597
N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
CID 156759601
N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
CID 156833857
(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione
CID 177039231
(2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one
CID 177039411

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-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-[(1-methylpyrazol-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156759553) is N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-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-[(1-methylpyrazol-4-yl)oxymethyl]-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-[(1-methylpyrazol-4-yl)oxymethyl]-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(COc4cnn(C)c4)cc23)ccc1C.
What is the InChIKey of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The InChIKey is KMJXUZGUPURHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-6-26(38)33-25-12-21(8-7-19(25)2)27-24-11-20(18-39-23-15-31-36(5)17-23)13-30-29(24)34-28(27)22-14-32-37(16-22)10-9-35(3)4/h6-8,11-17H,1,9-10,18H2,2-5H3,(H,30,34)(H,33,38).
What are the key properties of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 524.63 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).