4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide

C28H32N6O — CID 177353580

IUPAC4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ccc(N)cn5)ccnc4n3C)CC2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C28H32N6O/c1-32(2)28(35)21-6-4-19(5-7-21)20-11-14-34(15-12-20)18-23-16-25-24(10-13-30-27(25)33(23)3)26-9-8-22(29)17-31-26/h4-10,13,16-17,20H,11-12,14-15,18,29H2,1-3H3/i1D3,2D3
InChIKeyARJDIIXOHJYVCX-WFGJKAKNSA-N
MW474.64 g/mol
LogP4.30
Rot. Bonds7

About 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide

4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide (PubChem CID 177353580) has the molecular formula C28H32N6O and a molecular weight of 474.64 g/mol. Its IUPAC name is 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide
PubChem CID177353580
Molecular FormulaC28H32N6O
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ccc(N)cn5)ccnc4n3C)CC2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C28H32N6O/c1-32(2)28(35)21-6-4-19(5-7-21)20-11-14-34(15-12-20)18-23-16-25-24(10-13-30-27(25)33(23)3)26-9-8-22(29)17-31-26/h4-10,13,16-17,20H,11-12,14-15,18,29H2,1-3H3/i1D3,2D3
InChIKeyARJDIIXOHJYVCX-WFGJKAKNSA-N
XLogP4.30
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide with MolForge

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Related Compounds

4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353861
4-[1-[[4-(5-amino-6-methoxy-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354000
4-[1-[[4-(5-amino-3-methylpyrazin-2-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353901
4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353891
4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353790
N,N-dimethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
CID 177354049
4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354116
4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353496
4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide
CID 177354054
4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide
CID 177353728
4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354076
4-[1-[(4-bromo-1,5-dimethylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177300904

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide?
The IUPAC name of 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide (CID 177353580) is 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide.
What is the SMILES notation for 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide?
The canonical SMILES for 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ccc(N)cn5)ccnc4n3C)CC2)cc1)C([2H])([2H])[2H].
What is the InChIKey of 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide?
The InChIKey is ARJDIIXOHJYVCX-WFGJKAKNSA-N. The full InChI is InChI=1S/C28H32N6O/c1-32(2)28(35)21-6-4-19(5-7-21)20-11-14-34(15-12-20)18-23-16-25-24(10-13-30-27(25)33(23)3)26-9-8-22(29)17-31-26/h4-10,13,16-17,20H,11-12,14-15,18,29H2,1-3H3/i1D3,2D3.
What are the key properties of 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide?
4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide has a molecular weight of 474.64 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide is sourced from PubChem (CID 177353580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).