2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide

C29H35N5O2 — CID 90800421

IUPAC2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide
SMILESCC(=O)CC1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)cn2)CC(C)C1
InChIInChI=1S/C29H35N5O2/c1-19-11-23(14-22(4)35)8-10-34(18-19)27-6-5-26(17-31-27)33-28(36)15-24-12-20(2)29(32-16-24)25-7-9-30-21(3)13-25/h5-7,9,12-13,16-17,19,23H,8,10-11,14-15,18H2,1-4H3,(H,33,36)
InChIKeyMLILLVNVXSXHRH-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.17
Rot. Bonds7

About 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide

2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide (PubChem CID 90800421) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide
PubChem CID90800421
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide
SMILESCC(=O)CC1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)cn2)CC(C)C1
InChIInChI=1S/C29H35N5O2/c1-19-11-23(14-22(4)35)8-10-34(18-19)27-6-5-26(17-31-27)33-28(36)15-24-12-20(2)29(32-16-24)25-7-9-30-21(3)13-25/h5-7,9,12-13,16-17,19,23H,8,10-11,14-15,18H2,1-4H3,(H,33,36)
InChIKeyMLILLVNVXSXHRH-UHFFFAOYSA-N
XLogP5.17
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide (CID 90800421) is 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide is CC(=O)CC1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)cn2)CC(C)C1.
What is the InChIKey of 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide?
The InChIKey is MLILLVNVXSXHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-19-11-23(14-22(4)35)8-10-34(18-19)27-6-5-26(17-31-27)33-28(36)15-24-12-20(2)29(32-16-24)25-7-9-30-21(3)13-25/h5-7,9,12-13,16-17,19,23H,8,10-11,14-15,18H2,1-4H3,(H,33,36).
What are the key properties of 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide?
2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 90800421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).