N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide

C27H28N6O — CID 146401353

IUPACN-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3ncccc23)ccc1C
InChIInChI=1S/C27H28N6O/c1-4-24(34)30-22-16-19(8-7-18(22)2)25-21-6-5-11-28-27(21)31-26(25)20-9-10-23(29-17-20)33-14-12-32(3)13-15-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,31)(H,30,34)
InChIKeyCXSFUAWQILPNTR-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.48
Rot. Bonds5

About N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide

N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide (PubChem CID 146401353) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
PubChem CID146401353
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3ncccc23)ccc1C
InChIInChI=1S/C27H28N6O/c1-4-24(34)30-22-16-19(8-7-18(22)2)25-21-6-5-11-28-27(21)31-26(25)20-9-10-23(29-17-20)33-14-12-32(3)13-15-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,31)(H,30,34)
InChIKeyCXSFUAWQILPNTR-UHFFFAOYSA-N
XLogP4.48
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide
CID 156697202
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
N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759756
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
propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 146405406
N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen
CID 156833860
N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759755
N-[5-[4-chloro-5-(1-ethylimidazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759691
N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759699

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3ncccc23)ccc1C.
What is the InChIKey of N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
The InChIKey is CXSFUAWQILPNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-4-24(34)30-22-16-19(8-7-18(22)2)25-21-6-5-11-28-27(21)31-26(25)20-9-10-23(29-17-20)33-14-12-32(3)13-15-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,31)(H,30,34).
What are the key properties of N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide has a molecular weight of 452.56 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146401353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).