4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

C29H34N6O2 — CID 177353496

IUPAC4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ccc(NCO)nc5)ccnc4n3C)CC2)cc1
InChIInChI=1S/C29H34N6O2/c1-33(2)29(37)22-6-4-20(5-7-22)21-11-14-35(15-12-21)18-24-16-26-25(10-13-30-28(26)34(24)3)23-8-9-27(31-17-23)32-19-36/h4-10,13,16-17,21,36H,11-12,14-15,18-19H2,1-3H3,(H,31,32)
InChIKeyGCIWXSDAJKAXKP-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.08
Rot. Bonds7

About 4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177353496) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID177353496
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ccc(NCO)nc5)ccnc4n3C)CC2)cc1
InChIInChI=1S/C29H34N6O2/c1-33(2)29(37)22-6-4-20(5-7-22)21-11-14-35(15-12-21)18-24-16-26-25(10-13-30-28(26)34(24)3)23-8-9-27(31-17-23)32-19-36/h4-10,13,16-17,21,36H,11-12,14-15,18-19H2,1-3H3,(H,31,32)
InChIKeyGCIWXSDAJKAXKP-UHFFFAOYSA-N
XLogP4.08
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354076
4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354057
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-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354116
N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
CID 177353717
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-3-methylpyrazin-2-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353901
4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353662
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-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-bis(trideuteriomethyl)benzamide
CID 177353580
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-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177353496) is 4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ccc(NCO)nc5)ccnc4n3C)CC2)cc1.
What is the InChIKey of 4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is GCIWXSDAJKAXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-33(2)29(37)22-6-4-20(5-7-22)21-11-14-35(15-12-21)18-24-16-26-25(10-13-30-28(26)34(24)3)23-8-9-27(31-17-23)32-19-36/h4-10,13,16-17,21,36H,11-12,14-15,18-19H2,1-3H3,(H,31,32).
What are the key properties of 4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 498.63 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[6-(hydroxymethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177353496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).