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

C28H28ClN5O — CID 167555392

IUPAC1-[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
SMILESC=CC(=O)Cc1cc(-c2c(-c3ccnc(N4CCN(C)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C28H28ClN5O/c1-4-22(35)16-21-15-19(6-5-18(21)2)25-26-23(29)8-10-31-28(26)32-27(25)20-7-9-30-24(17-20)34-13-11-33(3)12-14-34/h4-10,15,17H,1,11-14,16H2,2-3H3,(H,31,32)
InChIKeyCYFDVJODWUVJAO-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.30
Rot. Bonds6

About 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

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 (PubChem CID 167555392) has the molecular formula C28H28ClN5O and a molecular weight of 486.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167555392
Molecular FormulaC28H28ClN5O
Molecular Weight486.02 g/mol
Exact Mass485.20
IUPAC Name1-[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
SMILESC=CC(=O)Cc1cc(-c2c(-c3ccnc(N4CCN(C)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C28H28ClN5O/c1-4-22(35)16-21-15-19(6-5-18(21)2)25-26-23(29)8-10-31-28(26)32-27(25)20-7-9-30-24(17-20)34-13-11-33(3)12-14-34/h4-10,15,17H,1,11-14,16H2,2-3H3,(H,31,32)
InChIKeyCYFDVJODWUVJAO-UHFFFAOYSA-N
XLogP5.30
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 167658506
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
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
1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167665606
6-[4-chloro-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 146411198
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
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-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 167207637
N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide
CID 156697202

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Cc1cc(-c2c(-c3ccnc(N4CCN(C)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C.
What is the InChIKey of 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?
The InChIKey is CYFDVJODWUVJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O/c1-4-22(35)16-21-15-19(6-5-18(21)2)25-26-23(29)8-10-31-28(26)32-27(25)20-7-9-30-24(17-20)34-13-11-33(3)12-14-34/h4-10,15,17H,1,11-14,16H2,2-3H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 486.02 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167555392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).