N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine

C27H32N6O — CID 146274717

IUPACN,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine
SMILESCN(C)CCOc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cn1
InChIInChI=1S/C27H32N6O/c1-31(2)14-15-34-26-9-6-21(17-28-26)25-19-30-27-24(25)16-22(18-29-27)20-4-7-23(8-5-20)33-12-10-32(3)11-13-33/h4-9,16-19H,10-15H2,1-3H3,(H,29,30)
InChIKeySMUIFTVVIYVYCO-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.98
Rot. Bonds7

About N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine

N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine (PubChem CID 146274717) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine
PubChem CID146274717
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC NameN,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine
SMILESCN(C)CCOc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cn1
InChIInChI=1S/C27H32N6O/c1-31(2)14-15-34-26-9-6-21(17-28-26)25-19-30-27-24(25)16-22(18-29-27)20-4-7-23(8-5-20)33-12-10-32(3)11-13-33/h4-9,16-19H,10-15H2,1-3H3,(H,29,30)
InChIKeySMUIFTVVIYVYCO-UHFFFAOYSA-N
XLogP3.98
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine (CID 146274717) is N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine is CN(C)CCOc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cn1.
What is the InChIKey of N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine?
The InChIKey is SMUIFTVVIYVYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-31(2)14-15-34-26-9-6-21(17-28-26)25-19-30-27-24(25)16-22(18-29-27)20-4-7-23(8-5-20)33-12-10-32(3)11-13-33/h4-9,16-19H,10-15H2,1-3H3,(H,29,30).
What are the key properties of N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine?
N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine has a molecular weight of 456.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine is sourced from PubChem (CID 146274717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).