1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one

C28H29N5O — CID 167574843

IUPAC1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3ncccc23)ccc1C
InChIInChI=1S/C28H29N5O/c1-4-23(34)17-22-16-20(8-7-19(22)2)26-24-6-5-11-29-28(24)31-27(26)21-9-10-25(30-18-21)33-14-12-32(3)13-15-33/h4-11,16,18H,1,12-15,17H2,2-3H3,(H,29,31)
InChIKeyGJSBSTWAZKLCCL-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.65
Rot. Bonds6

About 1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one

1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one (PubChem CID 167574843) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one
PubChem CID167574843
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3ncccc23)ccc1C
InChIInChI=1S/C28H29N5O/c1-4-23(34)17-22-16-20(8-7-19(22)2)26-24-6-5-11-29-28(24)31-27(26)21-9-10-25(30-18-21)33-14-12-32(3)13-15-33/h4-11,16,18H,1,12-15,17H2,2-3H3,(H,29,31)
InChIKeyGJSBSTWAZKLCCL-UHFFFAOYSA-N
XLogP4.65
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
CID 146401353
1-[5-[4-chloro-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167555392
1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167602492
propan-2-yl 4-methyl-3-[4-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 167675169
N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide
CID 167207827
1-[7-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 146401459
1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167690199
propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 167624094
4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 167658506
2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146401483
N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401406
N-[5-[4-methoxy-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401429

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one (CID 167574843) is 1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3ncccc23)ccc1C.
What is the InChIKey of 1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one?
The InChIKey is GJSBSTWAZKLCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-4-23(34)17-22-16-20(8-7-19(22)2)26-24-6-5-11-29-28(24)31-27(26)21-9-10-25(30-18-21)33-14-12-32(3)13-15-33/h4-11,16,18H,1,12-15,17H2,2-3H3,(H,29,31).
What are the key properties of 1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one?
1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one has a molecular weight of 451.57 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 167574843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).