4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide

C28H32N6O — CID 177353710

IUPAC4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
SMILESCNc1cc(C)c(-c2ccnc3c2cc(CN2CCC(c4ccc(C(N)=O)cc4)CC2)n3C)cn1
InChIInChI=1S/C28H32N6O/c1-18-14-26(30-2)32-16-25(18)23-8-11-31-28-24(23)15-22(33(28)3)17-34-12-9-20(10-13-34)19-4-6-21(7-5-19)27(29)35/h4-8,11,14-16,20H,9-10,12-13,17H2,1-3H3,(H2,29,35)(H,30,32)
InChIKeyUTRWCNOEUNLEPG-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.46
Rot. Bonds6

About 4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide

4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 177353710) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
PubChem CID177353710
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
SMILESCNc1cc(C)c(-c2ccnc3c2cc(CN2CCC(c4ccc(C(N)=O)cc4)CC2)n3C)cn1
InChIInChI=1S/C28H32N6O/c1-18-14-26(30-2)32-16-25(18)23-8-11-31-28-24(23)15-22(33(28)3)17-34-12-9-20(10-13-34)19-4-6-21(7-5-19)27(29)35/h4-8,11,14-16,20H,9-10,12-13,17H2,1-3H3,(H2,29,35)(H,30,32)
InChIKeyUTRWCNOEUNLEPG-UHFFFAOYSA-N
XLogP4.46
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide (CID 177353710) is 4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide is CNc1cc(C)c(-c2ccnc3c2cc(CN2CCC(c4ccc(C(N)=O)cc4)CC2)n3C)cn1.
What is the InChIKey of 4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?
The InChIKey is UTRWCNOEUNLEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-18-14-26(30-2)32-16-25(18)23-8-11-31-28-24(23)15-22(33(28)3)17-34-12-9-20(10-13-34)19-4-6-21(7-5-19)27(29)35/h4-8,11,14-16,20H,9-10,12-13,17H2,1-3H3,(H2,29,35)(H,30,32).
What are the key properties of 4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?
4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 468.61 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 177353710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).