4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

About 4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177353891) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name	4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID	177353891
Molecular Formula	C29H34N6O2
Molecular Weight	498.63 g/mol
Exact Mass	498.27
IUPAC Name	4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILES	CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5cnc(N)c(CO)c5)ccnc4n3C)CC2)cc1
InChI	InChI=1S/C29H34N6O2/c1-33(2)29(37)21-6-4-19(5-7-21)20-9-12-35(13-10-20)17-24-15-26-25(8-11-31-28(26)34(24)3)22-14-23(18-36)27(30)32-16-22/h4-8,11,14-16,20,36H,9-10,12-13,17-18H2,1-3H3,(H2,30,32)
InChIKey	BCIUBIKEAPZNBP-UHFFFAOYSA-N
XLogP	3.79
TPSA	100.51 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[6-amino-5-(hydroxymethyl)-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-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177353891) is 4-[1-[[4-[6-amino-5-(hydroxymethyl)-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-amino-5-(hydroxymethyl)-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-amino-5-(hydroxymethyl)-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(-c5cnc(N)c(CO)c5)ccnc4n3C)CC2)cc1.

What is the InChIKey of 4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The InChIKey is BCIUBIKEAPZNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-33(2)29(37)21-6-4-19(5-7-21)20-9-12-35(13-10-20)17-24-15-26-25(8-11-31-28(26)34(24)3)22-14-23(18-36)27(30)32-16-22/h4-8,11,14-16,20,36H,9-10,12-13,17-18H2,1-3H3,(H2,30,32).

What are the key properties of 4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

4-[1-[[4-[6-amino-5-(hydroxymethyl)-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 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177353891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).